1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene

C14H6Br2F6O2S — CID 175050913

IUPAC1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESO=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H6Br2F6O2S/c15-11-3-1-7(5-9(11)13(17,18)19)25(23,24)8-2-4-12(16)10(6-8)14(20,21)22/h1-6H
InChIKeyJMKCKNHXFUOLRN-UHFFFAOYSA-N
MW512.06 g/mol
LogP6.08
Rot. Bonds2

About 1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene

1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene (PubChem CID 175050913) has the molecular formula C14H6Br2F6O2S and a molecular weight of 512.06 g/mol. Its IUPAC name is 1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene
PubChem CID175050913
Molecular FormulaC14H6Br2F6O2S
Molecular Weight512.06 g/mol
Exact Mass509.84
IUPAC Name1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESO=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H6Br2F6O2S/c15-11-3-1-7(5-9(11)13(17,18)19)25(23,24)8-2-4-12(16)10(6-8)14(20,21)22/h1-6H
InChIKeyJMKCKNHXFUOLRN-UHFFFAOYSA-N
XLogP6.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.06
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(3,5-difluorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000747
4-bromo-N-cyclobutyl-3-(trifluoromethyl)benzenesulfonamide
CID 165368850
4-bromo-N-(2,2-difluoroethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368885
4-bromo-N-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000566
N-(1-amino-2-methylpropan-2-yl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119975578
4-bromo-N-[(3-methylphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 98000683
4-bromo-N-(2,5-dimethylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000614
4-bromo-N-(4-propan-2-ylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000740
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
[4-bromo-3-(trifluoromethyl)phenyl]-oxosulfanium
CID 174512968
4-(benzenesulfonyl)-2-(trifluoromethyl)aniline
CID 121234890
N-[4-bromo-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 3734435

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene (CID 175050913) is 1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene is O=S(=O)(c1ccc(Br)c(C(F)(F)F)c1)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is JMKCKNHXFUOLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2F6O2S/c15-11-3-1-7(5-9(11)13(17,18)19)25(23,24)8-2-4-12(16)10(6-8)14(20,21)22/h1-6H.
What are the key properties of 1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene?
1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 512.06 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[4-bromo-3-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 175050913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).