4-methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 253453
• Molecular Formular: C4H4ClNO3S2
• Molecular Mass: 213.66246
• Monoisotopic Mass: 212.93211267
• SMILES: c1(S(=O)(=O)Cl)sc(=O)[nH]c1C
• Canonical SMILES: O=c1[nH]c(c(s1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C4H4ClNO3S2/c1-2-3(11(5,8)9)10-4(7)6-2/h1H3,(H,6,7)
• InChIKey: LLNWGTDCTNJIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-2-oxo-3H-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 4-methyl-2-oxo-2,3-dihydro-1,3-thiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD09040516
• PubChem SID: 164309363
• PubChem CID: 16227829

CALCULATED PROPERTIES

• Acid pKa: 9.876619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0306208
• LogD (pH = 7.4): 1.0293553
• Log P: 1.030637
• Molar Refractivity: 43.5341 cm^3
• Polarizability: 17.769503 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.299

Product Information

• Purity: 95%