2-(thiophene-2-sulfonamido)propanoic acid

• ChemBase ID: 256479
• Molecular Formular: C7H9NO4S2
• Molecular Mass: 235.28066
• Monoisotopic Mass: 234.99729977
• SMILES: S(=O)(=O)(c1sccc1)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C7H9NO4S2/c1-5(7(9)10)8-14(11,12)6-3-2-4-13-6/h2-5,8H,1H3,(H,9,10)
• InChIKey: XIODLOBECJQIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-2-sulfonamido)propanoic acid
• IUPAC Traditional name: 2-(thiophene-2-sulfonamido)propanoic acid
• Synonyms: 2-[(thien-2-ylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09836862
• PubChem SID: 164312389
• PubChem CID: 16769561

CALCULATED PROPERTIES

• Acid pKa: 3.02984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6393601
• LogD (pH = 7.4): -2.6899981
• Log P: 0.7961381
• Molar Refractivity: 49.9568 cm^3
• Polarizability: 20.550356 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.132

Product Information

• Purity: 95%