4-(pentafluoro-$l^{6}-sulfanyl)benzene-1,2-diamine

• ChemBase ID: 98211
• Molecular Formular: C6H7F5N2S
• Molecular Mass: 234.190196
• Monoisotopic Mass: 234.02501033
• SMILES: S(c1cc(c(cc1)N)N)(F)(F)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1N)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H7F5N2S/c7-14(8,9,10,11)4-1-2-5(12)6(13)3-4/h1-3H,12-13H2
• InChIKey: UIJLRAJFHPRCAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentafluoro-$l^{6}-sulfanyl)benzene-1,2-diamine
• IUPAC Traditional name: 4-(pentafluoro-$l^{6}-sulfanyl)benzene-1,2-diamine
• Synonyms: 3,4-Diaminopentafluorosulphanylbenzene; 3,4-Diaminophenylsulphur pentafluoride

Database IDs

• PubChem SID: 162105102
• PubChem CID: 10353971

CALCULATED PROPERTIES

• Acid pKa: 18.219242
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3626688
• LogD (pH = 7.4): 2.3627985
• Log P: 2.3628
• Molar Refractivity: 48.1374 cm^3
• Polarizability: 16.346506 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Irritant