2-(2-methanesulfonamido-1,3-thiazol-4-yl)acetic acid

• ChemBase ID: 19213
• Molecular Formular: C6H8N2O4S2
• Molecular Mass: 236.26872
• Monoisotopic Mass: 235.99254875
• SMILES: S(=O)(=O)(Nc1nc(CC(=O)O)cs1)C
• Canonical SMILES: OC(=O)Cc1csc(n1)NS(=O)(=O)C
• InChI: InChI=1S/C6H8N2O4S2/c1-14(11,12)8-6-7-4(3-13-6)2-5(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)
• InChIKey: FOYGOEJLNFZKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methanesulfonamido-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-methanesulfonamido-1,3-thiazol-4-yl)acetic acid
• Synonyms: {2-[(methylsulfonyl)amino]-1,3-thiazol-4-yl}acetic acid; (2-Methanesulfonylamino-thiazol-4-yl)-acetic acid; 2-(2-(methylsulfonamido)thiazol-4-yl)acetic acid

Database IDs

• CAS Number: 62557-05-5
• MDL Number: MFCD07186383
• PubChem SID: 160982520
• PubChem CID: 3159575

CALCULATED PROPERTIES

• Acid pKa: 3.4392552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3918853
• LogD (pH = 7.4): -4.4209137
• Log P: -0.2869736
• Molar Refractivity: 48.3585 cm^3
• Polarizability: 19.769516 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.754

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%