sodium 2-[4-(4-methanesulfonylphenyl)-1,3-thiazol-2-yl]acetate

• ChemBase ID: 268297
• Molecular Formular: C12H10NNaO4S2
• Molecular Mass: 319.33187
• Monoisotopic Mass: 318.99489409
• SMILES: S(=O)(=O)(c1ccc(c2nc(sc2)CC(=O)[O-])cc1)C.[Na+]
• Canonical SMILES: [O-]C(=O)Cc1scc(n1)c1ccc(cc1)S(=O)(=O)C.[Na+]
• InChI: InChI=1S/C12H11NO4S2.Na/c1-19(16,17)9-4-2-8(3-5-9)10-7-18-11(13-10)6-12(14)15;/h2-5,7H,6H2,1H3,(H,14,15);/q;+1/p-1
• InChIKey: DDWPXTMUCODFMB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[4-(4-methanesulfonylphenyl)-1,3-thiazol-2-yl]acetate
• IUPAC Traditional name: sodium 2-[4-(4-methanesulfonylphenyl)-1,3-thiazol-2-yl]acetate
• Synonyms: sodium 2-[4-(4-methanesulfonylphenyl)-1,3-thiazol-2-yl]acetate

Database IDs

• MDL Number: MFCD16817408
• PubChem SID: 164324207
• PubChem CID: 50987266

CALCULATED PROPERTIES

• Acid pKa: 3.7791975
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20580874
• LogD (pH = 7.4): -1.7530165
• Log P: 1.520716
• Molar Refractivity: 81.6561 cm^3
• Polarizability: 29.159843 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.521

Product Information

• Purity: 95%