2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid

C13H15FO4S — CID 134203411

IUPAC2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO4S/c1-13(12(15)16)8-2-3-11(13)19(17,18)10-6-4-9(14)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,15,16)
InChIKeyPBVFHLWQWHEMMV-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.24
Rot. Bonds3

About 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid

2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid (PubChem CID 134203411) has the molecular formula C13H15FO4S and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid
PubChem CID134203411
Molecular FormulaC13H15FO4S
Molecular Weight286.32 g/mol
Exact Mass286.07
IUPAC Name2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO4S/c1-13(12(15)16)8-2-3-11(13)19(17,18)10-6-4-9(14)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,15,16)
InChIKeyPBVFHLWQWHEMMV-UHFFFAOYSA-N
XLogP2.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid (CID 134203411) is 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is PBVFHLWQWHEMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4S/c1-13(12(15)16)8-2-3-11(13)19(17,18)10-6-4-9(14)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid?
2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 286.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 134203411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).