4-[(cyclohexylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 31599
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(NCC1CCCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NCC1CCCCC1
• InChI: InChI=1S/C14H19NO4S/c16-14(17)12-6-8-13(9-7-12)20(18,19)15-10-11-4-2-1-3-5-11/h6-9,11,15H,1-5,10H2,(H,16,17)
• InChIKey: SECGGHXAKYHWQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(cyclohexylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-(cyclohexylmethylsulfamoyl)benzoic acid
• Synonyms: 4-(Cyclohexylmethyl-sulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD08690210
• PubChem SID: 160994906
• PubChem CID: 18524305

CALCULATED PROPERTIES

• Acid pKa: 3.5390925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6207542
• LogD (pH = 7.4): -0.78890246
• Log P: 2.5748188
• Molar Refractivity: 76.1138 cm^3
• Polarizability: 30.132483 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false