2-(3-methanesulfonylphenyl)acetic acid

• ChemBase ID: 10494
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: c1(cccc(c1)S(=O)(=O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: RUGDYDBEYAHJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methanesulfonylphenyl)acetic acid
• IUPAC Traditional name: (3-methanesulfonylphenyl)acetic acid
• Synonyms: 3-(Methylsulphonyl)phenylacetic acid; 3-Methylsulfonylphenylacetic acid; 3-(METHYLSULFONYL)PHENYLACETIC ACID

Database IDs

• CAS Number: 1877-64-1
• MDL Number: MFCD03426066
• PubChem SID: 160973801
• PubChem CID: 2761035

CALCULATED PROPERTIES

• Acid pKa: 3.276632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7537049
• LogD (pH = 7.4): -2.9796433
• Log P: 0.45130265
• Molar Refractivity: 51.3692 cm^3
• Polarizability: 20.567871 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%