1-[4-(4-chlorophenyl)benzenesulfonamido]cyclohexane-1-carboxylic acid

• ChemBase ID: 297145
• Molecular Formular: C19H20ClNO4S
• Molecular Mass: 393.8844
• Monoisotopic Mass: 393.08015681
• SMILES: c1cc(ccc1c1ccc(cc1)Cl)S(=O)(=O)NC1(CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCCC1)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClNO4S/c20-16-8-4-14(5-9-16)15-6-10-17(11-7-15)26(24,25)21-19(18(22)23)12-2-1-3-13-19/h4-11,21H,1-3,12-13H2,(H,22,23)
• InChIKey: KBGSRCCFSIWOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)benzenesulfonamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[4-(4-chlorophenyl)benzenesulfonamido]cyclohexane-1-carboxylic acid
• Synonyms: 1-(4'-Chloro-4-biphenylylsulfonylamino)cyclohexanecarboxylic acid; 1-(4'-氯-4-联苯基磺酰胺基)环己酸

Database IDs

• CAS Number: 885269-38-5
• MDL Number: MFCD06409452
• PubChem SID: 180682676
• PubChem CID: 44669164

CALCULATED PROPERTIES

• Acid pKa: 3.3309386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.40616
• LogD (pH = 7.4): 1.1396128
• Log P: 4.5596237
• Molar Refractivity: 100.1922 cm^3
• Polarizability: 41.087776 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-231°C

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

Product Information

• Purity: 96%