3-phenylmethanesulfonylpropanoic acid

• ChemBase ID: 17792
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: c1(CS(=O)(=O)CCC(=O)O)ccccc1
• Canonical SMILES: OC(=O)CCS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C10H12O4S/c11-10(12)6-7-15(13,14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
• InChIKey: DXVJEQSCVWZYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylmethanesulfonylpropanoic acid
• IUPAC Traditional name: 3-phenylmethanesulfonylpropanoic acid
• Synonyms: 3-Phenylmethanesulfonyl-propionic acid

Database IDs

• MDL Number: MFCD00224765
• PubChem SID: 160981099
• PubChem CID: 3164612

CALCULATED PROPERTIES

• Acid pKa: 3.902195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1607039
• LogD (pH = 7.4): -2.7695801
• Log P: 0.44287586
• Molar Refractivity: 55.7636 cm^3
• Polarizability: 22.431263 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false