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

• ChemBase ID: 245353
• Molecular Formular: C6H6ClNO4S2
• Molecular Mass: 255.69914
• Monoisotopic Mass: 254.94267736
• SMILES: c1(c(ncs1)C(=O)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOC(=O)c1ncsc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H6ClNO4S2/c1-2-12-5(9)4-6(13-3-8-4)14(7,10)11/h3H,2H2,1H3
• InChIKey: MCTSPJZOJQUVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chlorosulfonyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(chlorosulfonyl)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 5-(chlorosulfonyl)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD23144041
• PubChem SID: 164301263
• PubChem CID: 71757690

CALCULATED PROPERTIES

• Acid pKa: 19.933176
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2904729
• LogD (pH = 7.4): 1.2904729
• Log P: 1.2904729
• Molar Refractivity: 51.0224 cm^3
• Polarizability: 20.818794 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.266

Product Information

• Purity: 95%