SDF/Mol File of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid (C6H6ClNO4S)
Identification of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid Chemical Compound
Chemical Formula | C6H6ClNO4S |
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Molecular Weight | 223.63384 g/mol |
IUPAC Name | 3-amino-5-chloro-2-hydroxybenzene-1-sulfonic acid |
SMILES String | Nc1cc(Cl)cc(c1O)S(O)(=O)=O |
InChI | InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12) |
InChIKey | YCTAOQGPWNTYJE-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid Molecule
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Chemical structure of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid is available in chemical structure page of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid
The molecular weight of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid is available in molecular weight page of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid
The chemical formula of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid is given in chemical formula page of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid is:
InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12)
It can provide a standard way to encode the molecular information of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid is:
InChIKey=YCTAOQGPWNTYJE-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid, but it needs to be linked to the full InChI to get back to the original structure of the 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid
The 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid including the registry numbers are listed below, if available:
- AR-1F1839
- 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid, AldrichCPR
- 3-amino-5-chloro-2-hydroxy-1-benzenesulfonic acid
- Metanilic acid, 5-chloro-2-hydroxy- (8CI)
- 3-amino-5-chloro2-hydroxybenzenesulfonic acid
- R1640
- A0773
- BAS 00109987
- CAS-88-23-3
- 2-Amino-4-chlorophenol-6-sulfonicacid
- MFCD00035768
- ANW-63080
- ZX-AN024431
- ALBB-025918
- EC 201-813-5
- W-100410
- Metanilic acid, 5-chloro-2-hydroxy-
- 3-Amino-5-chloro-2-hydroxy-benzenesulfonic acid
- 3-Amino-5-chloro-2-hydroxybenzenesulphonic acid
- 83IP35P6EZ
- 6-Amino-4-chlorophenol-2-sulfonic acid
- 2-Hydroxy-5-chlorometanilic acid
- 4-Chloro-2-aminophenol-6-sulfonic acid
- 6-Amino-4-chloro-1-phenol-2-sulfonic acid
- Benzenesulfonic acid, 3-amino-5-chloro-2-hydroxy-
- 2-Amino-4-chlorophenol-6-sulfonic Acid
- 88-23-3
- 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid
3-Amino-5-chloro-2-hydroxybenzenesulfonic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid formula? |
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C6H6ClNO4S |
How many atoms and what elements are included in the 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid molecule? |
19 atom(s) - 6 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), 4 Oxygen atom(s), 1 Sulfur atom(s), and 1 Chlorine atom(s) |
How many chemical bonds and what kind of bonds are in the 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid structure? |
19 bond(s) - 13 non-H bond(s), 8 multiple bond(s), 1 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 primary amine(s) (aromatic), 1 hydroxyl group(s), 1 aromatic hydroxyl(s), and 1 sulfonic (thio-/dithio-) acid(s) |
What’s the 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid’s molar mass? |
223.63384 g/mol |
What’s the SMILES structure of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid? |
Nc1cc(Cl)cc(c1O)S(O)(=O)=O |
What’s the InChI code of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid? |
InChI=1S/C6H6ClNO4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,8H2,(H,10,11,12) |
What’s the InChIKey format of 3-Amino-5-chloro-2-hydroxybenzenesulfonic acid? |
YCTAOQGPWNTYJE-UHFFFAOYSA-N |
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).