2-[5-(acetamidomethyl)thiophene-2-sulfonamido]acetic acid

• ChemBase ID: 278382
• Molecular Formular: C9H12N2O5S2
• Molecular Mass: 292.33198
• Monoisotopic Mass: 292.01876349
• SMILES: S(=O)(=O)(c1sc(cc1)CNC(=O)C)NCC(=O)O
• Canonical SMILES: CC(=O)NCc1ccc(s1)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C9H12N2O5S2/c1-6(12)10-4-7-2-3-9(17-7)18(15,16)11-5-8(13)14/h2-3,11H,4-5H2,1H3,(H,10,12)(H,13,14)
• InChIKey: DTQBRUSKBVZGRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(acetamidomethyl)thiophene-2-sulfonamido]acetic acid
• IUPAC Traditional name: 5-(acetamidomethyl)thiophene-2-sulfonamidoacetic acid
• Synonyms: 2-[5-(acetamidomethyl)thiophene-2-sulfonamido]acetic acid

Database IDs

• MDL Number: MFCD20441518
• PubChem SID: 164334292
• PubChem CID: 54594870

CALCULATED PROPERTIES

• Acid pKa: 3.0821457
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0829651
• LogD (pH = 7.4): -4.1764045
• Log P: -0.69557166
• Molar Refractivity: 63.1642 cm^3
• Polarizability: 25.510525 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -0.589

Product Information

• Purity: 95%