3-(4-chlorobenzenesulfonyl)butanoic acid

• ChemBase ID: 297454
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: CC(CC(=O)O)S(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: CC(S(=O)(=O)c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C10H11ClO4S/c1-7(6-10(12)13)16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: NPUIQANQRDIHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzenesulfonyl)butanoic acid
• IUPAC Traditional name: 3-(4-chlorobenzenesulfonyl)butanoic acid
• Synonyms: 3-(4-Chlorobenzenesulfonyl)butyric acid; 3-(4-Chlorophenylsulfonyl)butyric acid; 3-(4-氯苯磺酰基)丁酸

Database IDs

• CAS Number: 175205-43-3
• MDL Number: MFCD00052471
• PubChem SID: 180682985
• PubChem CID: 2739087

CALCULATED PROPERTIES

• Acid pKa: 3.3231914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3072759
• LogD (pH = 7.4): -1.5675361
• Log P: 1.8535485
• Molar Refractivity: 59.9032 cm^3
• Polarizability: 24.342178 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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