2-methyl-2-(thiophene-2-sulfonamido)propanoic acid

• ChemBase ID: 17074
• Molecular Formular: C8H11NO4S2
• Molecular Mass: 249.30724
• Monoisotopic Mass: 249.01294984
• SMILES: c1(S(=O)(=O)NC(C(=O)O)(C)C)cccs1
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccs1)(C)C
• InChI: InChI=1S/C8H11NO4S2/c1-8(2,7(10)11)9-15(12,13)6-4-3-5-14-6/h3-5,9H,1-2H3,(H,10,11)
• InChIKey: AKYHAKWCYCOMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(thiophene-2-sulfonamido)propanoic acid
• IUPAC Traditional name: 2-methyl-2-(thiophene-2-sulfonamido)propanoic acid
• Synonyms: 2-Methyl-2-(thiophene-2-sulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD07186384
• PubChem SID: 160980381
• PubChem CID: 3159576

CALCULATED PROPERTIES

• Acid pKa: 3.1362624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1082225
• LogD (pH = 7.4): -2.2426078
• Log P: 1.228904
• Molar Refractivity: 54.6701 cm^3
• Polarizability: 22.360523 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false