2-difluoromethanesulfonylaniline hydrochloride

• ChemBase ID: 244849
• Molecular Formular: C7H8ClF2NO2S
• Molecular Mass: 243.6587264
• Monoisotopic Mass: 242.99323362
• SMILES: S(=O)(=O)(c1c(N)cccc1)C(F)F.Cl
• Canonical SMILES: Nc1ccccc1S(=O)(=O)C(F)F.Cl
• InChI: InChI=1S/C7H7F2NO2S.ClH/c8-7(9)13(11,12)6-4-2-1-3-5(6)10;/h1-4,7H,10H2;1H
• InChIKey: LSBGBCYXFNZFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24906-75-0
• MDL Number: MFCD08447151
• PubChem SID: 164300759
• PubChem CID: 20848001

CALCULATED PROPERTIES

• Acid pKa: 17.292162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5831842
• LogD (pH = 7.4): 1.5831896
• 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

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%
• Salt Data: HCl