5-(cyclohexylsulfamoyl)-2-methylbenzoic acid

• ChemBase ID: 241025
• Molecular Formular: C14H19NO4S
• Molecular Mass: 297.36996
• Monoisotopic Mass: 297.10347909
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NC1CCCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C14H19NO4S/c1-10-7-8-12(9-13(10)14(16)17)20(18,19)15-11-5-3-2-4-6-11/h7-9,11,15H,2-6H2,1H3,(H,16,17)
• InChIKey: QUEHYZPROBRWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohexylsulfamoyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-(cyclohexylsulfamoyl)-2-methylbenzoic acid
• Synonyms: 5-[(cyclohexylamino)sulfonyl]-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD06363743
• PubChem SID: 164296935
• PubChem CID: 2555959

CALCULATED PROPERTIES

• Acid pKa: 3.6263626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9033035
• LogD (pH = 7.4): -0.5607936
• Log P: 2.7732275
• Molar Refractivity: 76.4242 cm^3
• Polarizability: 30.05906 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 3.362

Product Information

• Purity: 95%