4-phenyl-5-(trifluoromethyl)thiophene-3-sulfonyl chloride

• ChemBase ID: 96430
• Molecular Formular: C11H6ClF3O2S2
• Molecular Mass: 326.7423496
• Monoisotopic Mass: 325.94498377
• SMILES: S(=O)(=O)(c1csc(c1c1ccccc1)C(F)(F)F)Cl
• Canonical SMILES: FC(c1scc(c1c1ccccc1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C11H6ClF3O2S2/c12-19(16,17)8-6-18-10(11(13,14)15)9(8)7-4-2-1-3-5-7/h1-6H
• InChIKey: OSYDWXUOQYZLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(trifluoromethyl)thiophene-3-sulfonyl chloride
• IUPAC Traditional name: 4-phenyl-5-(trifluoromethyl)thiophene-3-sulfonyl chloride
• Synonyms: 3-(Chlorosulphonyl)-4-phenyl-5-(trifluoromethyl)thiophene; 4-Phenyl-5-(trifluoromethyl)thiophene-3-sulphonyl chloride; 4-phenyl-5-(trifluoromethyl)thiophene-3-sulfonyl chloride

Database IDs

• CAS Number: 680215-52-5
• MDL Number: MFCD02090165
• PubChem SID: 162083079
• PubChem CID: 2781491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.357504
• LogD (pH = 7.4): 4.357504
• Log P: 4.357504
• Molar Refractivity: 68.252 cm^3
• Polarizability: 27.225237 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• Storage Warning: Corrosive/Keep Cold/Store under Argon

Product Information

• Purity: TECH