2-(4-methylbenzenesulfonyl)acetic acid

• ChemBase ID: 59109
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: AQDHXMBUTDLAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonyl)acetic acid
• IUPAC Traditional name: (4-methylbenzenesulfonyl)acetic acid
• Synonyms: [(4-Methylphenyl)sulfonyl]acetic acid; p-Toluenesulfonylacetic acid; 对甲苯磺酰乙酸

Database IDs

• CAS Number: 3937-96-0
• EC Number: 223-518-0
• MDL Number: MFCD00021764
• Beilstein Number: 2331311
• PubChem SID: 162063872
• PubChem CID: 77538

CALCULATED PROPERTIES

• Acid pKa: 3.1463294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0660162
• LogD (pH = 7.4): -2.192889
• Log P: 1.2615267
• Molar Refractivity: 50.9384 cm^3
• Polarizability: 20.498554 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%