4-difluoromethanesulfonyl-1-N-ethylbenzene-1,2-diamine

• ChemBase ID: 272825
• Molecular Formular: C9H12F2N2O2S
• Molecular Mass: 250.2655864
• Monoisotopic Mass: 250.05875507
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCC)N)C(F)F
• Canonical SMILES: CCNc1ccc(cc1N)S(=O)(=O)C(F)F
• InChI: InChI=1S/C9H12F2N2O2S/c1-2-13-8-4-3-6(5-7(8)12)16(14,15)9(10)11/h3-5,9,13H,2,12H2,1H3
• InChIKey: IQODVBKYKUMBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-difluoromethanesulfonyl-1-N-ethylbenzene-1,2-diamine
• IUPAC Traditional name: 4-difluoromethanesulfonyl-1-N-ethylbenzene-1,2-diamine
• Synonyms: 4-(difluoromethane)sulfonyl-1-N-ethylbenzene-1,2-diamine

Database IDs

• MDL Number: MFCD00766766
• PubChem SID: 164328735
• PubChem CID: 21204943

CALCULATED PROPERTIES

• Acid pKa: 19.876194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.411804
• LogD (pH = 7.4): 1.4127635
• Log P: 1.4127758
• Molar Refractivity: 59.4856 cm^3
• Polarizability: 21.885437 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%