3-(cycloheptylsulfamoyl)thiophene-2-carboxylic acid

• ChemBase ID: 267438
• Molecular Formular: C12H17NO4S2
• Molecular Mass: 303.39768
• Monoisotopic Mass: 303.05990003
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)NC1CCCCCC1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)NC1CCCCCC1
• InChI: InChI=1S/C12H17NO4S2/c14-12(15)11-10(7-8-18-11)19(16,17)13-9-5-3-1-2-4-6-9/h7-9,13H,1-6H2,(H,14,15)
• InChIKey: JYEKTNPDJCEWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cycloheptylsulfamoyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(cycloheptylsulfamoyl)thiophene-2-carboxylic acid
• Synonyms: 3-(cycloheptylsulfamoyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09455214
• PubChem SID: 164323348
• PubChem CID: 17221131

CALCULATED PROPERTIES

• Acid pKa: 3.0645285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21383147
• LogD (pH = 7.4): -0.8510495
• Log P: 2.6172562
• Molar Refractivity: 72.8739 cm^3
• Polarizability: 28.918526 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.489

Product Information

• Purity: 95%