4-phenylmethanesulfonylbutanoic acid

• ChemBase ID: 118257
• Molecular Formular: C11H14O4S
• Molecular Mass: 242.29146
• Monoisotopic Mass: 242.06127993
• SMILES: S(=O)(=O)(Cc1ccccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C11H14O4S/c12-11(13)7-4-8-16(14,15)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
• InChIKey: LLDRPAWRVOITSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylmethanesulfonylbutanoic acid
• IUPAC Traditional name: 4-phenylmethanesulfonylbutanoic acid
• Synonyms: 4-(benzylsulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD11987038
• PubChem SID: 162089897
• PubChem CID: 14871579

CALCULATED PROPERTIES

• Acid pKa: 3.9490483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8269201
• LogD (pH = 7.4): -2.4560244
• Log P: 0.73153704
• Molar Refractivity: 60.5186 cm^3
• Polarizability: 24.260918 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.273

Product Information

• Purity: 95+%