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

• ChemBase ID: 297251
• Molecular Formular: C20H23NO6S
• Molecular Mass: 405.46472
• Monoisotopic Mass: 405.12460846
• SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NC1(CCCCC1)C(=O)O
• Canonical SMILES: COc1ccccc1Oc1ccc(cc1)S(=O)(=O)NC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C20H23NO6S/c1-26-17-7-3-4-8-18(17)27-15-9-11-16(12-10-15)28(24,25)21-20(19(22)23)13-5-2-6-14-20/h3-4,7-12,21H,2,5-6,13-14H2,1H3,(H,22,23)
• InChIKey: XATZWHDKMQOVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyphenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[4-(2-methoxyphenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid
• Synonyms: 1-[4-(2-Methoxyphenoxy)phenylsulfonylamino]cyclohexanecarboxylic acid; 1-[4-(2-甲氧基苯氧基)苯基磺酰胺]环己酸

Database IDs

• CAS Number: 885268-86-0
• MDL Number: MFCD06409364
• PubChem SID: 180682782
• PubChem CID: 44669137

CALCULATED PROPERTIES

• Acid pKa: 2.8599882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0626469
• LogD (pH = 7.4): 0.16147038
• Log P: 3.6509695
• Molar Refractivity: 102.9552 cm^3
• Polarizability: 41.169693 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°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%