2-phenylmethanesulfonylacetic acid

• ChemBase ID: 17791
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: C(c1ccccc1)S(=O)(=O)CC(=O)O
• Canonical SMILES: OC(=O)CS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C9H10O4S/c10-9(11)7-14(12,13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
• InChIKey: HPWAJMXOEYIERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylmethanesulfonylacetic acid
• IUPAC Traditional name: phenylmethanesulfonylacetic acid
• Synonyms: Phenylmethanesulfonyl-acetic acid

Database IDs

• CAS Number: 28203-59-0
• MDL Number: MFCD07186552
• PubChem SID: 160981098
• PubChem CID: 308062

CALCULATED PROPERTIES

• Acid pKa: 3.5380404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4448328
• LogD (pH = 7.4): -2.8534307
• Log P: 0.51024157
• Molar Refractivity: 50.8982 cm^3
• Polarizability: 20.60409 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false