2-difluoromethanesulfonylaniline

• ChemBase ID: 121880
• Molecular Formular: C7H7F2NO2S
• Molecular Mass: 207.1977864
• Monoisotopic Mass: 207.01655591
• SMILES: S(=O)(=O)(c1c(N)cccc1)C(F)F
• Canonical SMILES: Nc1ccccc1S(=O)(=O)C(F)F
• InChI: InChI=1S/C7H7F2NO2S/c8-7(9)13(11,12)6-4-2-1-3-5(6)10/h1-4,7H,10H2
• InChIKey: SNDCVGFGRZLIDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-difluoromethanesulfonylaniline
• IUPAC Traditional name: 2-difluoromethanesulfonylaniline
• Synonyms: 2-((difluoromethyl)sulfonyl)aniline; 2-[(difluoromethyl)sulfonyl]aniline

Database IDs

• MDL Number: MFCD00521859
• PubChem SID: 162216233
• PubChem CID: 710593

CALCULATED PROPERTIES

• Log P: 1.5831897
• Molar Refractivity: 44.5432 cm^3
• Polarizability: 17.105522 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.292162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5831842
• LogD (pH = 7.4): 1.5831896

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%