3-phenyl-2-(thiophene-2-sulfonamido)propanoic acid

• ChemBase ID: 14472
• Molecular Formular: C13H13NO4S2
• Molecular Mass: 311.37662
• Monoisotopic Mass: 311.0285999
• SMILES: c1(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cccs1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C13H13NO4S2/c15-13(16)11(9-10-5-2-1-3-6-10)14-20(17,18)12-7-4-8-19-12/h1-8,11,14H,9H2,(H,15,16)
• InChIKey: NQNOZBXLAORQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2-(thiophene-2-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-phenyl-2-(thiophene-2-sulfonamido)propanoic acid
• Synonyms: 3-Phenyl-2-(thiophene-2-sulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD02329539
• PubChem SID: 160977779
• PubChem CID: 3144942

CALCULATED PROPERTIES

• Acid pKa: 3.4735632
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43519595
• LogD (pH = 7.4): -0.9458826
• Log P: 2.4524646
• Molar Refractivity: 74.5758 cm^3
• Polarizability: 30.002005 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false