4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoic acid

• ChemBase ID: 233877
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NC1C(C)CCCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC1CCCCC1C)C(=O)O
• InChI: InChI=1S/C15H21NO5S/c1-10-5-3-4-6-12(10)16-22(19,20)14-9-11(15(17)18)7-8-13(14)21-2/h7-10,12,16H,3-6H2,1-2H3,(H,17,18)
• InChIKey: NNSQNEQHZXALFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[(2-methylcyclohexyl)sulfamoyl]benzoic acid
• Synonyms: 4-methoxy-3-{[(2-methylcyclohexyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD04614083
• PubChem SID: 164289787
• PubChem CID: 4985070

CALCULATED PROPERTIES

• Acid pKa: 4.05765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0128672
• LogD (pH = 7.4): -0.6600291
• Log P: 2.4671075
• Molar Refractivity: 82.3178 cm^3
• Polarizability: 32.68 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.298

Product Information

• Purity: 95%