4-(methylsulfamoyl)thiophene-2-carboxylic acid

• ChemBase ID: 285964
• Molecular Formular: C6H7NO4S2
• Molecular Mass: 221.25408
• Monoisotopic Mass: 220.98164971
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)c1csc(c1)C(=O)O
• InChI: InChI=1S/C6H7NO4S2/c1-7-13(10,11)4-2-5(6(8)9)12-3-4/h2-3,7H,1H3,(H,8,9)
• InChIKey: AIDXZTNZVZMRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfamoyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-(methylsulfamoyl)thiophene-2-carboxylic acid
• Synonyms: 4-(methylsulfamoyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD03838937
• PubChem SID: 180671495
• PubChem CID: 23341153

CALCULATED PROPERTIES

• Acid pKa: 3.3013515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8081803
• LogD (pH = 7.4): -3.0547132
• Log P: 0.37341693
• Molar Refractivity: 47.2587 cm^3
• Polarizability: 18.733719 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%