ethyl 2-(chlorosulfonyl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 53995
• Molecular Formular: C7H8ClNO4S2
• Molecular Mass: 269.72572
• Monoisotopic Mass: 268.95832742
• SMILES: s1c(nc(c1C(=O)OCC)C)S(=O)(=O)Cl
• Canonical SMILES: CCOC(=O)c1sc(nc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H8ClNO4S2/c1-3-13-6(10)5-4(2)9-7(14-5)15(8,11)12/h3H2,1-2H3
• InChIKey: CHGYKFWENBEGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chlorosulfonyl)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(chlorosulfonyl)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: 2-Chlorosulfonyl-4-methyl-thiazole-5-carboxylic acid ethyl ester

Database IDs

• CAS Number: 89694-92-8
• MDL Number: MFCD03783348
• PubChem SID: 162058758
• PubChem CID: 2779841

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8866861
• LogD (pH = 7.4): 1.8866861
• Log P: 1.8866861
• Molar Refractivity: 56.0834 cm^3
• Polarizability: 22.55268 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%