4-(cyclopentanesulfonyl)benzoic acid

• ChemBase ID: 266302
• Molecular Formular: C12H14O4S
• Molecular Mass: 254.30216
• Monoisotopic Mass: 254.06127993
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)C1CCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)C1CCCC1
• InChI: InChI=1S/C12H14O4S/c13-12(14)9-5-7-11(8-6-9)17(15,16)10-3-1-2-4-10/h5-8,10H,1-4H2,(H,13,14)
• InChIKey: HILDSQMINZBXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentanesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(cyclopentanesulfonyl)benzoic acid
• Synonyms: 4-(cyclopentanesulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD09940123
• PubChem SID: 164322212
• PubChem CID: 24701072

CALCULATED PROPERTIES

• Acid pKa: 3.5414004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17837861
• LogD (pH = 7.4): -1.2323856
• Log P: 2.1302176
• Molar Refractivity: 63.565 cm^3
• Polarizability: 25.31624 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%