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

• ChemBase ID: 280280
• Molecular Formular: C3H2ClNO3S2
• Molecular Mass: 199.63588
• Monoisotopic Mass: 198.91646261
• SMILES: c1(S(=O)(=O)Cl)sc(=O)[nH]c1
• Canonical SMILES: O=c1[nH]cc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C3H2ClNO3S2/c4-10(7,8)2-1-5-3(6)9-2/h1H,(H,5,6)
• InChIKey: AGRGYLBPATUIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702299
• PubChem SID: 180665811
• PubChem CID: 16228937

CALCULATED PROPERTIES

• Acid pKa: 9.725612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8285414
• LogD (pH = 7.4): 0.8267511
• Log P: 0.8285643
• Molar Refractivity: 37.715 cm^3
• Polarizability: 15.970467 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.798

Product Information

• Purity: 95%