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

• ChemBase ID: 59923
• Molecular Formular: C11H10N2O4S2
• Molecular Mass: 298.3381
• Monoisotopic Mass: 298.00819881
• SMILES: S(=O)(=O)(Nc1nc(CC(=O)O)cs1)c1ccccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H10N2O4S2/c14-10(15)6-8-7-18-11(12-8)13-19(16,17)9-4-2-1-3-5-9/h1-5,7H,6H2,(H,12,13)(H,14,15)
• InChIKey: XWVVEFTUTRSTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-benzenesulfonamido-1,3-thiazol-4-yl)acetic acid
• IUPAC Traditional name: (2-benzenesulfonamido-1,3-thiazol-4-yl)acetic acid
• Synonyms: (2-Benzenesulfonylamino-thiazol-4-yl)-acetic acid; {2-[(Phenylsulfonyl)amino]-1,3-thiazol-4-yl}acetic acid; 2-(2-(phenylsulfonamido)thiazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09046908
• PubChem SID: 162064686
• PubChem CID: 16394950

CALCULATED PROPERTIES

• Acid pKa: 3.2906094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38619128
• LogD (pH = 7.4): -2.1629193
• Log P: 1.8275526
• Molar Refractivity: 68.5075 cm^3
• Polarizability: 27.325031 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.314

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%