4-difluoromethanesulfonylaniline

• ChemBase ID: 96243
• Molecular Formular: C7H7F2NO2S
• Molecular Mass: 207.1977864
• Monoisotopic Mass: 207.01655591
• SMILES: S(=O)(=O)(c1ccc(cc1)N)C(F)F
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)N)F
• InChI: InChI=1S/C7H7F2NO2S/c8-7(9)13(11,12)6-3-1-5(10)2-4-6/h1-4,7H,10H2
• InChIKey: OHQOPPCSAGDCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-difluoromethanesulfonylaniline
• IUPAC Traditional name: 4-difluoromethanesulfonylaniline
• Synonyms: 4-(Difluoromethyl)sulphonylaniline; 4-[(difluoromethyl)sulfonyl]aniline

Database IDs

• CAS Number: 24906-77-2
• MDL Number: MFCD00182675
• PubChem SID: 162082892
• PubChem CID: 825467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5831546
• LogD (pH = 7.4): 1.5831892
• Log P: 1.5831897
• Molar Refractivity: 44.5432 cm^3
• Polarizability: 17.103365 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C; 105-106°C
• Hydrophobicity(logP): 0.92

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%