5-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfonyl}thiophene-2-sulfonyl chloride

• ChemBase ID: 99357
• Molecular Formular: C10H4Cl2F3NO4S3
• Molecular Mass: 426.2392696
• Monoisotopic Mass: 424.86316063
• SMILES: s1c(ccc1S(=O)(=O)Cl)S(=O)(=O)c1c(cc(cn1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cnc1S(=O)(=O)c1ccc(s1)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C10H4Cl2F3NO4S3/c11-6-3-5(10(13,14)15)4-16-9(6)22(17,18)7-1-2-8(21-7)23(12,19)20/h1-4H
• InChIKey: BMRQZZCNFDEGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfonyl}thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-[3-chloro-5-(trifluoromethyl)pyridin-2-ylsulfonyl]thiophene-2-sulfonyl chloride
• Synonyms: 5-[3-Chloro-5-(trifluoromethyl)pyridin-2-ylsulphonyl]thiophene-2-sulphonyl chloride

Database IDs

• CAS Number: 175203-00-6
• MDL Number: MFCD00068006
• PubChem SID: 162085626
• PubChem CID: 20623893

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8454957
• LogD (pH = 7.4): 3.8454957
• Log P: 3.8454957
• Molar Refractivity: 78.1451 cm^3
• Polarizability: 31.94948 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-127°C

Safety Information

• Storage Warning: Irritant