4-trifluoromethanesulfonylbenzene-1,2-diamine

• ChemBase ID: 249589
• Molecular Formular: C7H7F3N2O2S
• Molecular Mass: 240.2028896
• Monoisotopic Mass: 240.01803313
• SMILES: S(=O)(=O)(C(F)(F)F)c1cc(c(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1N)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2S/c8-7(9,10)15(13,14)4-1-2-5(11)6(12)3-4/h1-3H,11-12H2
• InChIKey: XHTLLPJFZIYMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-trifluoromethanesulfonylbenzene-1,2-diamine
• IUPAC Traditional name: 4-trifluoromethanesulfonylbenzene-1,2-diamine
• Synonyms: 2-amino-4-[(trifluoromethyl)sulfonyl]phenylamine

Database IDs

• CAS Number: 2355-16-0
• MDL Number: MFCD00491700
• PubChem SID: 164305499
• PubChem CID: 2063462

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2640404
• LogD (pH = 7.4): 1.2641121
• Log P: 1.2641131
• Molar Refractivity: 49.2924 cm^3
• Polarizability: 18.208637 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.066

Product Information

• Purity: 95%