3-(cyclopentylsulfamoyl)-4-methylbenzoic acid

• ChemBase ID: 236063
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)NC1CCCC1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NC1CCCC1)C
• InChI: InChI=1S/C13H17NO4S/c1-9-6-7-10(13(15)16)8-12(9)19(17,18)14-11-4-2-3-5-11/h6-8,11,14H,2-5H2,1H3,(H,15,16)
• InChIKey: QHWAFWGVWZNRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentylsulfamoyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(cyclopentylsulfamoyl)-4-methylbenzoic acid
• Synonyms: 3-(cyclopentylsulfamoyl)-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD04035411
• PubChem SID: 164291973
• PubChem CID: 1132855

CALCULATED PROPERTIES

• Acid pKa: 3.9753265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7954703
• LogD (pH = 7.4): -0.8447683
• Log P: 2.3286588
• Molar Refractivity: 71.8232 cm^3
• Polarizability: 28.22899 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.103

Product Information

• Purity: 95%