2-(benzenesulfonyl)acetic acid

• ChemBase ID: 37617
• Molecular Formular: C8H8O4S
• Molecular Mass: 200.21172
• Monoisotopic Mass: 200.01432974
• SMILES: S(=O)(=O)(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
• InChIKey: YTEFAALYDTWTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)acetic acid
• IUPAC Traditional name: (benzenesulfonyl)acetic acid
• Synonyms: (Benzenesulfonyl)acetic acid; (Phenylsulfonyl)acetic acid; (Phenylsulfonyl)acetic acid; Benzenesulfonyl-acetic acid; 2-(phenylsulfonyl)acetic acid; 2-(Phenylsulphonyl)acetic acid 98%; (苯磺酰基)乙酸

Database IDs

• CAS Number: 3959-23-7
• EC Number: 000-000-0
• MDL Number: MFCD00025042
• Beilstein Number: 2504376
• PubChem SID: 161000924
• PubChem CID: 59543

CALCULATED PROPERTIES

• Acid pKa: 2.9546516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7556179
• LogD (pH = 7.4): -2.7316282
• Log P: 0.74810535
• Molar Refractivity: 45.8972 cm^3
• Polarizability: 18.747372 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-114°C; 112-114°C
• Partition Coefficient: 0.609

Safety Information

• Storage Warning: IRRITANT; 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: 95+%; 97%