3-methanesulfonamidothiophene-2-carboxylic acid

• ChemBase ID: 259536
• Molecular Formular: C6H7NO4S2
• Molecular Mass: 221.25408
• Monoisotopic Mass: 220.98164971
• SMILES: c1(c(NS(=O)(=O)C)ccs1)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1NS(=O)(=O)C
• InChI: InChI=1S/C6H7NO4S2/c1-13(10,11)7-4-2-3-12-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)
• InChIKey: NKUCNZKDJQOJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamidothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-methanesulfonamidothiophene-2-carboxylic acid
• Synonyms: 3-methanesulfonamidothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09046315
• PubChem SID: 164315446
• PubChem CID: 16773945

CALCULATED PROPERTIES

• Acid pKa: 3.3169541
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2495494
• LogD (pH = 7.4): -3.5079126
• Log P: -0.08315072
• Molar Refractivity: 46.8873 cm^3
• Polarizability: 18.732824 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.278

Product Information

• Purity: 95%