1,3,5-tribromo-2-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 291020
• Molecular Formular: C7H2Br3F3S
• Molecular Mass: 414.8629896
• Monoisotopic Mass: 411.73794172
• SMILES: FC(Sc1c(Br)cc(Br)cc1Br)(F)F
• Canonical SMILES: Brc1cc(Br)c(c(c1)Br)SC(F)(F)F
• InChI: InChI=1S/C7H2Br3F3S/c8-3-1-4(9)6(5(10)2-3)14-7(11,12)13/h1-2H
• InChIKey: ZJDHXWULFQHNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-2-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1,3,5-tribromo-2-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: (2,4,6-Tribromophenyl)(trifluoromethyl)sulfane

Database IDs

• CAS Number: 1215205-79-0
• PubChem SID: 180676551
• PubChem CID: 53216988

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.24823
• LogD (pH = 7.4): 6.24823
• Log P: 6.24823
• Molar Refractivity: 61.9119 cm^3
• Polarizability: 24.151125 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%