1-(benzenesulfonyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 252582
• Molecular Formular: C12H14O4S
• Molecular Mass: 254.30216
• Monoisotopic Mass: 254.06127993
• SMILES: S(=O)(=O)(C1(C(=O)O)CCCC1)c1ccccc1
• Canonical SMILES: OC(=O)C1(CCCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H14O4S/c13-11(14)12(8-4-5-9-12)17(15,16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
• InChIKey: MSNDNUCIDZJDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(phenylsulfonyl)cyclopentanecarboxylic acid

Database IDs

• CAS Number: 134937-34-1
• MDL Number: MFCD00764656
• PubChem SID: 164308492
• PubChem CID: 14938070

CALCULATED PROPERTIES

• Acid pKa: 3.2484686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.099313475
• LogD (pH = 7.4): -1.1055616
• Log P: 2.3309543
• Molar Refractivity: 62.3502 cm^3
• Polarizability: 25.343424 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.817

Product Information

• Purity: 95%