2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 101545
• Molecular Formular: C5H3ClF3NO2S2
• Molecular Mass: 265.6610296
• Monoisotopic Mass: 264.92458268
• SMILES: c1(c(nc(s1)C)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: Cc1nc(c(s1)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C5H3ClF3NO2S2/c1-2-10-3(5(7,8)9)4(13-2)14(6,11)12/h1H3
• InChIKey: VJSJWEMEAXTDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-sulfonyl chloride

Database IDs

• CAS Number: 1151512-22-9
• MDL Number: MFCD12198127
• PubChem SID: 162087118
• PubChem CID: 45594304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1311011
• LogD (pH = 7.4): 2.1311011
• Log P: 2.1311011
• Molar Refractivity: 44.6629 cm^3
• Polarizability: 17.807585 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%