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

• ChemBase ID: 245349
• Molecular Formular: C7H8ClNO4S2
• Molecular Mass: 269.72572
• Monoisotopic Mass: 268.95832742
• SMILES: c1(c(nc(s1)C)C(=O)OCC)S(=O)(=O)Cl
• Canonical SMILES: CCOC(=O)c1nc(sc1S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H8ClNO4S2/c1-3-13-6(10)5-7(15(8,11)12)14-4(2)9-5/h3H2,1-2H3
• InChIKey: ORXAFCGLCRNTHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21875828
• PubChem SID: 164301259
• PubChem CID: 13329099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4135376
• LogD (pH = 7.4): 1.4135376
• Log P: 1.4135376
• Molar Refractivity: 55.4631 cm^3
• Polarizability: 22.544365 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.767

Product Information

• Purity: 95%