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

• ChemBase ID: 237078
• Molecular Formular: C5H4ClNO4S2
• Molecular Mass: 241.67256
• Monoisotopic Mass: 240.92702729
• SMILES: c1(S(=O)(=O)Cl)c(nsc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nscc1S(=O)(=O)Cl
• InChI: InChI=1S/C5H4ClNO4S2/c1-11-5(8)4-3(2-12-7-4)13(6,9)10/h2H,1H3
• InChIKey: WYKYCPZIJDWNPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chlorosulfonyl)-1,2-thiazole-3-carboxylate
• IUPAC Traditional name: methyl 4-(chlorosulfonyl)-1,2-thiazole-3-carboxylate
• Synonyms: methyl 4-(chlorosulfonyl)-1,2-thiazole-3-carboxylate

Database IDs

• MDL Number: MFCD19201109
• PubChem SID: 164292988
• PubChem CID: 13726722

CALCULATED PROPERTIES

• Acid pKa: 17.782272
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0784895
• LogD (pH = 7.4): 1.0784895
• Log P: 1.0784895
• Molar Refractivity: 47.8465 cm^3
• Polarizability: 19.03133 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.025

Product Information

• Purity: 95%