1-[4-(2-chlorophenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid

• ChemBase ID: 297153
• Molecular Formular: C19H20ClNO5S
• Molecular Mass: 409.8838
• Monoisotopic Mass: 409.07507143
• SMILES: c1ccc(c(c1)Oc1ccc(cc1)S(=O)(=O)NC1(CCCCC1)C(=O)O)Cl
• Canonical SMILES: OC(=O)C1(CCCCC1)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H20ClNO5S/c20-16-6-2-3-7-17(16)26-14-8-10-15(11-9-14)27(24,25)21-19(18(22)23)12-4-1-5-13-19/h2-3,6-11,21H,1,4-5,12-13H2,(H,22,23)
• InChIKey: ZBWZAQPUUFCPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chlorophenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[4-(2-chlorophenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid
• Synonyms: 1-[4-(2-Chlorophenoxy)phenylsulfonylamino]cyclohexanecarboxylic acid; 1-[4-(2-氯苯氧基)苯基磺酰胺基]环己酸

Database IDs

• CAS Number: 885268-82-6
• MDL Number: MFCD06409356
• PubChem SID: 180682684
• PubChem CID: 44669133

CALCULATED PROPERTIES

• Acid pKa: 2.855665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8205454
• LogD (pH = 7.4): 0.92280746
• Log P: 4.4126854
• Molar Refractivity: 101.2968 cm^3
• Polarizability: 40.559452 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°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%