2-phenyl-2-(thiophene-2-sulfonamido)acetic acid

• ChemBase ID: 35042
• Molecular Formular: C12H11NO4S2
• Molecular Mass: 297.35004
• Monoisotopic Mass: 297.01294984
• SMILES: S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1sccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C12H11NO4S2/c14-12(15)11(9-5-2-1-3-6-9)13-19(16,17)10-7-4-8-18-10/h1-8,11,13H,(H,14,15)
• InChIKey: MQRAXDIFYJBZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050442
• PubChem SID: 160998349
• PubChem CID: 16777972

CALCULATED PROPERTIES

• Acid pKa: 3.2723596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.045448873
• LogD (pH = 7.4): -1.283723
• Log P: 2.1638033
• Molar Refractivity: 69.8208 cm^3
• Polarizability: 28.172417 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false