3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid

• ChemBase ID: 252302
• Molecular Formular: C8H9NO4S2
• Molecular Mass: 247.29136
• Monoisotopic Mass: 246.99729977
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)NC1CC1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)NC1CC1
• InChI: InChI=1S/C8H9NO4S2/c10-8(11)7-6(3-4-14-7)15(12,13)9-5-1-2-5/h3-5,9H,1-2H2,(H,10,11)
• InChIKey: LMYZTCQLGNOUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)thiophene-2-carboxylic acid
• Synonyms: 3-[(cyclopropylamino)sulfonyl]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 923129-16-2
• MDL Number: MFCD08444271
• PubChem SID: 164308212
• PubChem CID: 16227156

CALCULATED PROPERTIES

• Acid pKa: 3.0645285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5644432
• LogD (pH = 7.4): -2.6293242
• Log P: 0.83898145
• Molar Refractivity: 54.4699 cm^3
• Polarizability: 21.652964 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.253

Product Information

• Purity: 95%