Formula of Methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate (C13H15BrO4S)

Chemical Formula Description

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Additional Information for Identifying Methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate Molecule

• Structure Data File (SDF/MOL File) of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate

  The structure data file (SDF/MOL File) of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate is available for download in the SDF page of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate providing the information about the atoms, bonds, connectivity and coordinates of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate, which is not completely available in the chemical formula representation. The methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

• Chemical structure of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate

  The chemical structure image of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate is available in chemical structure page of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate and the chemical bonds that hold the atoms together.

• Molecular weight of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate

  The molecular weight of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate is available in molecular weight page of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate.

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• InChI (IUPAC International Chemical Identifier) information of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate

  The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate is:

  InChI=1S/C13H15BrO4S/c1-18-12(15)13(8-2-3-9-13)19(16,17)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3

  It can provide a standard way to encode the molecular information of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate 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 methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate is:

  InChIKey=GTCWZRDSJBFIDT-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate, but it needs to be linked to the full InChI to get back to the original structure of the methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate

  The methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate including the registry numbers is given below, if available:

  • CYCLOPENTANECARBOXYLICACID, 1-[(4-BROMOPHENYL)SULFONYL]-, METHYL ESTER
  • 1-[(4-Bromophenyl)sulfonyl]cyclopentanecarboxylic acid methyl ester
  • methyl 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylate
  • BIM-0027054.P001
  • Cyclopentanecarboxylic acid, 1-((4-bromophenyl)sulfonyl)-, methyl ester
  • 160790-07-8

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Methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate?
C13H15BrO4S
How many atoms and what are they in the methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate structure?
34 atom(s) - 15 Hydrogen atom(s), 13 Carbon atom(s), 4 Oxygen atom(s), 1 Sulfur atom(s), and 1 Bromine atom(s)
How many chemical bonds and what are they in the methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate structure?
35 bond(s) - 20 non-H bond(s), 9 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), and 1 sulfone(s)
What’s the molecular weight of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate?
347.2248 g/mol
What’s the SMILES string of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate?
COC(=O)C1(CCCC1)S(=O)(=O)c2ccc(Br)cc2
What’s the InChI of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate?
InChI=1S/C13H15BrO4S/c1-18-12(15)13(8-2-3-9-13)19(16,17)11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3
What’s the InChIKey of methyl 1-[(4-bromobenzene)sulfonyl]cyclopentane-1-carboxylate?
GTCWZRDSJBFIDT-UHFFFAOYSA-N

28 The contents of this page can freely be shared if cited as follows:
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).