3-(3-chlorobenzenesulfonamido)cyclohexane-1-carboxylic acid

• ChemBase ID: 297182
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: c1cc(cc(c1)Cl)S(=O)(=O)NC1CCCC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCC(C1)NS(=O)(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C13H16ClNO4S/c14-10-4-2-6-12(8-10)20(18,19)15-11-5-1-3-9(7-11)13(16)17/h2,4,6,8-9,11,15H,1,3,5,7H2,(H,16,17)
• InChIKey: XGCLMQMCYYZKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzenesulfonamido)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3-(3-chlorobenzenesulfonamido)cyclohexane-1-carboxylic acid
• Synonyms: 3-(3-Chlorophenylsulfonylamino)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 690646-00-5
• MDL Number: MFCD20040116
• PubChem SID: 180682713
• PubChem CID: 63043480

CALCULATED PROPERTIES

• Acid pKa: 3.5653875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5002405
• LogD (pH = 7.4): -0.92907506
• Log P: 2.4290123
• Molar Refractivity: 75.1715 cm^3
• Polarizability: 30.262096 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-200°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 96%