2-(4-chlorobenzenesulfonyl)acetic acid

• ChemBase ID: 19204
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: IAONCYGNBVHNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonyl)acetic acid
• IUPAC Traditional name: (4-chlorobenzenesulfonyl)acetic acid
• Synonyms: (4-Chlorobenzenesulfonyl)acetic acid; (4-Chlorophenylsulfonyl)acetic acid; 2-[(4-Chlorophenyl)sulfonyl]acetic acid; (4-Chloro-benzenesulfonyl)-acetic acid; (4-氯苯磺酰基)乙酸

Database IDs

• CAS Number: 3405-89-8; 3405-89-8
• MDL Number: MFCD00201948
• PubChem SID: 160982511
• PubChem CID: 55680

CALCULATED PROPERTIES

• Acid pKa: 2.7506642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3312941
• LogD (pH = 7.4): -2.1455631
• Log P: 1.35215
• Molar Refractivity: 50.702 cm^3
• Polarizability: 20.707766 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; ca 140°C dec.
• Partition Coefficient: 1.201
• Hydrophobicity(logP): 1.284

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: >95%; 95%; 95+%; 98%