2,2,2-trifluoroethyl 4-amino-3,5-dibromobenzene-1-sulfonate

• ChemBase ID: 95987
• Molecular Formular: C8H6Br2F3NO3S
• Molecular Mass: 413.0063496
• Monoisotopic Mass: 410.83872272
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Br)N)Br)OCC(F)(F)F
• Canonical SMILES: FC(COS(=O)(=O)c1cc(Br)c(c(c1)Br)N)(F)F
• InChI: InChI=1S/C8H6Br2F3NO3S/c9-5-1-4(2-6(10)7(5)14)18(15,16)17-3-8(11,12)13/h1-2H,3,14H2
• InChIKey: HAWMHKXJJFZLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 4-amino-3,5-dibromobenzene-1-sulfonate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 4-amino-3,5-dibromobenzenesulfonate
• Synonyms: 2,2,2-trifluoroethyl 4-amino-3,5-dibromobenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00126518
• PubChem SID: 162082636
• PubChem CID: 2780766

CALCULATED PROPERTIES

• Acid pKa: 16.133083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.195788
• LogD (pH = 7.4): 3.1957889
• Log P: 3.1957889
• Molar Refractivity: 66.5589 cm^3
• Polarizability: 26.010582 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true