methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

• ChemBase ID: 99704
• Molecular Formular: C13H8ClF3O4S2
• Molecular Mass: 384.7784296
• Monoisotopic Mass: 383.95046308
• SMILES: s1c(c(c2ccccc2)c(c1C(=O)OC)S(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: COC(=O)c1sc(c(c1S(=O)(=O)Cl)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H8ClF3O4S2/c1-21-12(18)9-10(23(14,19)20)8(7-5-3-2-4-6-7)11(22-9)13(15,16)17/h2-6H,1H3
• InChIKey: QTEYQFWTRAYGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)-4-phenyl-5-(trifluoromethyl)thiophene-3-sulphonyl chloride; Methyl 3-(chlorosulphonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate; methyl 3-(chlorosulfonyl)-4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 306935-98-8
• MDL Number: MFCD02090166
• PubChem SID: 162085961
• PubChem CID: 2778708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4934206
• LogD (pH = 7.4): 4.4934206
• Log P: 4.4934206
• Molar Refractivity: 80.0614 cm^3
• Polarizability: 31.788502 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%