4-difluoromethanesulfinylaniline

• ChemBase ID: 281131
• Molecular Formular: C7H7F2NOS
• Molecular Mass: 191.1983864
• Monoisotopic Mass: 191.02164129
• SMILES: S(=O)(C(F)F)c1ccc(N)cc1
• Canonical SMILES: FC(S(=O)c1ccc(cc1)N)F
• InChI: InChI=1S/C7H7F2NOS/c8-7(9)12(11)6-3-1-5(10)2-4-6/h1-4,7H,10H2
• InChIKey: UZTPYPWZQDZXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-difluoromethanesulfinylaniline
• IUPAC Traditional name: 4-difluoromethanesulfinylaniline
• Synonyms: 4-(difluoromethane)sulfinylaniline

Database IDs

• MDL Number: MFCD00856961
• PubChem SID: 180666662
• PubChem CID: 3580079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.475895
• LogD (pH = 7.4): 1.4762907
• Log P: 1.4762958
• Molar Refractivity: 45.0668 cm^3
• Polarizability: 16.461008 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.92

Product Information

• Purity: 95%