5-methyl-2-(trifluoromethyl)furan-3-sulfonyl chloride

• ChemBase ID: 95515
• Molecular Formular: C6H4ClF3O3S
• Molecular Mass: 248.6073696
• Monoisotopic Mass: 247.95217733
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)oc(c1)C)Cl
• Canonical SMILES: Cc1oc(c(c1)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3O3S/c1-3-2-4(14(7,11)12)5(13-3)6(8,9)10/h2H,1H3
• InChIKey: GSYXWDYWBRICSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trifluoromethyl)furan-3-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)furan-3-sulfonyl chloride
• Synonyms: 5-methyl-2-(trifluoromethyl)-3-furansulfonyl chloride; 5-Methyl-2-(trifluoromethyl)furan-3-sulphonyl chloride

Database IDs

• CAS Number: 306935-02-4
• MDL Number: MFCD02677699
• PubChem SID: 162082164
• PubChem CID: 2779895

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0572052
• LogD (pH = 7.4): 2.0572052
• Log P: 2.0572052
• Molar Refractivity: 43.7665 cm^3
• Polarizability: 16.792469 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44-46°C/1mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%