4-(chloromethyl)-2-(4-methanesulfonylphenyl)-1,3-thiazole

• ChemBase ID: 268849
• Molecular Formular: C11H10ClNO2S2
• Molecular Mass: 287.7856
• Monoisotopic Mass: 286.98414825
• SMILES: S(=O)(=O)(c1ccc(c2nc(cs2)CCl)cc1)C
• Canonical SMILES: ClCc1csc(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C11H10ClNO2S2/c1-17(14,15)10-4-2-8(3-5-10)11-13-9(6-12)7-16-11/h2-5,7H,6H2,1H3
• InChIKey: PMWZRHLBRPZKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(4-methanesulfonylphenyl)-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(4-methanesulfonylphenyl)-1,3-thiazole
• Synonyms: 4-(chloromethyl)-2-(4-methanesulfonylphenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD17167124
• PubChem SID: 164324759
• PubChem CID: 50989321

CALCULATED PROPERTIES

• Acid pKa: 19.677761
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1657453
• LogD (pH = 7.4): 2.1658304
• Log P: 2.1658313
• Molar Refractivity: 79.7163 cm^3
• Polarizability: 28.065542 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%