SDF/Mol File of 4-phosphonobenzoic acid (C7H7O5P)
Identification of 4-phosphonobenzoic acid Chemical Compound
Chemical Formula | C7H7O5P |
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Molecular Weight | 202.101242 g/mol |
IUPAC Name | 4-phosphonobenzoic acid |
SMILES String | OC(=O)c1ccc(cc1)P(O)(O)=O |
InChI | InChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12) |
InChIKey | IEQICHVXWFGDAN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-phosphonobenzoic 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 4-phosphonobenzoic 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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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 4-phosphonobenzoic acid Molecule
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Chemical structure of 4-phosphonobenzoic acid
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-phosphonobenzoic acid is available in chemical structure page of 4-phosphonobenzoic 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 4-phosphonobenzoic acid
The molecular weight of 4-phosphonobenzoic acid is available in molecular weight page of 4-phosphonobenzoic 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 4-phosphonobenzoic acid
The chemical formula of 4-phosphonobenzoic acid is given in chemical formula page of 4-phosphonobenzoic 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 4-phosphonobenzoic acid
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-phosphonobenzoic acid is:
InChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
It can provide a standard way to encode the molecular information of 4-phosphonobenzoic 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 4-phosphonobenzoic acid is:
InChIKey=IEQICHVXWFGDAN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-phosphonobenzoic acid, but it needs to be linked to the full InChI to get back to the original structure of the 4-phosphonobenzoic acid since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-phosphonobenzoic acid
The 4-phosphonobenzoic acid compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-phosphonobenzoic acid including the registry numbers are listed below, if available:
- MFCD00159431
- Benzoic acid, 4-phosphono- (9CI)
- Benzoic acid, 4-phosphono-
- Benzoic acid,4-phosphono-
- (4-Carboxyphenyl)phosphonic acid
- BENZOIC ACID, (p-PHOSPHONO)-
- (p-Phosphono)benzoic acid
- (p-Carboxyphenyl)phosphonic acid
- 4-carboxyphenylphosphonic acid
- 618-21-3
4-phosphonobenzoic acid Identification Summary Frequently Asked Questions (FAQs)
What’s the 4-phosphonobenzoic acid formula? |
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C7H7O5P |
How many atoms and what elements are included in the 4-phosphonobenzoic acid molecule? |
20 atom(s) - 7 Hydrogen atom(s), 7 Carbon atom(s), 5 Oxygen atom(s), and 1 Phosphorous atom(s) |
How many chemical bonds and what kind of bonds are in the 4-phosphonobenzoic acid structure? |
20 bond(s) - 13 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aromatic), 3 hydroxyl group(s), and 1 phosphonate(s) (thio-) |
What’s the 4-phosphonobenzoic acid’s molar mass? |
202.101242 g/mol |
What’s the SMILES structure of 4-phosphonobenzoic acid? |
OC(=O)c1ccc(cc1)P(O)(O)=O |
What’s the InChI code of 4-phosphonobenzoic acid? |
InChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12) |
What’s the InChIKey format of 4-phosphonobenzoic acid? |
IEQICHVXWFGDAN-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).