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

• ChemBase ID: 275520
• Molecular Formular: C5H4ClNO4S2
• Molecular Mass: 241.67256
• Monoisotopic Mass: 240.92702729
• SMILES: c1(c(ncs1)C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1ncsc1S(=O)(=O)Cl
• InChI: InChI=1S/C5H4ClNO4S2/c1-11-4(8)3-5(12-2-7-3)13(6,9)10/h2H,1H3
• InChIKey: MUCZBASPBXHGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19201120
• PubChem SID: 164331430
• PubChem CID: 15077125

CALCULATED PROPERTIES

• Acid pKa: 19.935429
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93366486
• LogD (pH = 7.4): 0.93366486
• Log P: 0.93366486
• Molar Refractivity: 46.2738 cm^3
• Polarizability: 19.026735 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.795

Product Information

• Purity: 95%