2-(2-methanesulfonylphenyl)acetic acid

• ChemBase ID: 247590
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(c1c(CC(=O)O)cccc1)C
• Canonical SMILES: OC(=O)Cc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C9H10O4S/c1-14(12,13)8-5-3-2-4-7(8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: HHYARTYRXSPXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methanesulfonylphenyl)acetic acid
• IUPAC Traditional name: (2-methanesulfonylphenyl)acetic acid
• Synonyms: 2-(2-methanesulfonylphenyl)acetic acid; (2-METHANESULFONYL-PHENYL)-ACETIC ACID

Database IDs

• MDL Number: MFCD11898924
• PubChem SID: 164303500
• PubChem CID: 13689658

CALCULATED PROPERTIES

• Acid pKa: 3.279254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7512219
• LogD (pH = 7.4): -2.97911
• Log P: 0.45130265
• Molar Refractivity: 51.3692 cm^3
• Polarizability: 20.56814 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.227

Product Information

• Purity: 95%; 98%