3-bromo-5-(pentafluoro-$l^{6}-sulfanyl)benzene-1,2-diamine

• ChemBase ID: 97584
• Molecular Formular: C6H6BrF5N2S
• Molecular Mass: 313.086256
• Monoisotopic Mass: 311.9355223
• SMILES: S(c1cc(c(c(c1)Br)N)N)(F)(F)(F)(F)F
• Canonical SMILES: Nc1cc(cc(c1N)Br)S(F)(F)(F)(F)F
• InChI: InChI=1S/C6H6BrF5N2S/c7-4-1-3(2-5(13)6(4)14)15(8,9,10,11)12/h1-2H,13-14H2
• InChIKey: LDZBFYUBQXIWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(pentafluoro-$l^{6}-sulfanyl)benzene-1,2-diamine
• IUPAC Traditional name: 3-bromo-5-(pentafluoro-$l^{6}-sulfanyl)benzene-1,2-diamine
• Synonyms: 3-Bromo-4,5-diaminopentafluorosulphanylbenzene; 5-Bromo-3,4-diaminophenylsulphur pentafluoride

Database IDs

• PubChem SID: 162104960
• PubChem CID: 45933648

CALCULATED PROPERTIES

• Acid pKa: 15.886641
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1545763
• LogD (pH = 7.4): 3.1545997
• Log P: 3.1546
• Molar Refractivity: 55.7602 cm^3
• Polarizability: 19.586224 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