5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-sulfonyl chloride

• ChemBase ID: 9945
• Molecular Formular: C9H6ClF3N2O2S2
• Molecular Mass: 330.7343496
• Monoisotopic Mass: 329.95113178
• SMILES: c1(cc(n(n1)C)C(F)(F)F)c1sc(cc1)S(=O)(=O)Cl
• Canonical SMILES: Cn1nc(cc1C(F)(F)F)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClF3N2O2S2/c1-15-7(9(11,12)13)4-5(14-15)6-2-3-8(18-6)19(10,16)17/h2-4H,1H3
• InChIKey: BWVNHXIGDZASCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-sulfonyl chloride
• Synonyms: 2-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]-thiophene-5-sulfonyl chloride; 2-[1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]thiophene-5-sulphonyl chloride 97%

Database IDs

• CAS Number: 166964-31-4
• MDL Number: MFCD00052283
• PubChem SID: 160973252
• PubChem CID: 2775671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1214716
• LogD (pH = 7.4): 3.121478
• Log P: 3.1214783
• Molar Refractivity: 75.8208 cm^3
• Polarizability: 26.022223 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C

Safety Information

• Storage Warning: Corrosive/Stench; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false