phenylmethanesulfonic acid

• ChemBase ID: 112294
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: OS(=O)(=O)Cc1ccccc1
• Canonical SMILES: OS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
• InChIKey: NIXKBAZVOQAHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylmethanesulfonic acid
• IUPAC Traditional name: benzylsulfonic acid
• Synonyms: BENZYL METHYL SULFONE

Database IDs

• CAS Number: 3112-90-1
• PubChem SID: 162098226
• PubChem CID: 7532

CALCULATED PROPERTIES

• Acid pKa: -0.9846171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4600763
• LogD (pH = 7.4): -1.4601096
• Log P: 0.9162888
• Molar Refractivity: 41.2679 cm^3
• Polarizability: 16.8184 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -98°C

DETAILS

MP Biomedicals - 05223372

MP Biomedicals Rare Chemical collection