1-chloro-4-trifluoromethanesulfinylbenzene

• ChemBase ID: 100650
• Molecular Formular: C7H4ClF3OS
• Molecular Mass: 228.6192696
• Monoisotopic Mass: 227.96234809
• SMILES: S(=O)(c1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: FC(S(=O)c1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C7H4ClF3OS/c8-5-1-3-6(4-2-5)13(12)7(9,10)11/h1-4H
• InChIKey: PQEHUUVWOJMAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-trifluoromethanesulfinylbenzene
• IUPAC Traditional name: 1-chloro-4-trifluoromethanesulfinylbenzene
• Synonyms: 4-(Trifluoromethylsulphinyl)chlorobenzene; 1-chloro-4-(trifluoromethane)sulfinylbenzene

Database IDs

• MDL Number: MFCD01009707
• PubChem SID: 162086642
• PubChem CID: 2777820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4191158
• LogD (pH = 7.4): 3.4191158
• Log P: 3.4191158
• Molar Refractivity: 45.22 cm^3
• Polarizability: 17.185093 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.513

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%