1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene

C13H8BrF3O2S2 — CID 169337052

IUPAC1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene
SMILESO=S(=O)(c1ccc(Br)cc1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H8BrF3O2S2/c14-9-1-5-11(6-2-9)21(18,19)12-7-3-10(4-8-12)20-13(15,16)17/h1-8H
InChIKeyTXBXLLNLEYJBSH-UHFFFAOYSA-N
MW397.24 g/mol
LogP4.89
Rot. Bonds3

About 1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene

1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene (PubChem CID 169337052) has the molecular formula C13H8BrF3O2S2 and a molecular weight of 397.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene
PubChem CID169337052
Molecular FormulaC13H8BrF3O2S2
Molecular Weight397.24 g/mol
Exact Mass395.91
IUPAC Name1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene
SMILESO=S(=O)(c1ccc(Br)cc1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H8BrF3O2S2/c14-9-1-5-11(6-2-9)21(18,19)12-7-3-10(4-8-12)20-13(15,16)17/h1-8H
InChIKeyTXBXLLNLEYJBSH-UHFFFAOYSA-N
XLogP4.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[4-(trifluoromethylsulfanyl)phenyl]sulfonylanilino]propane-1,2-diol
CID 168594855
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene
CID 70397895
cesium 2-(4-bromophenyl)sulfanyl-1,1,2,2-tetrafluoroethanesulfinate
CID 23726195
N-(2-methylbutan-2-yl)-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 47425286
N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119973372
1-bromo-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)benzene
CID 156635411
1,2,3,4,5,6-hexakis[4-(trifluoromethylsulfanyl)phenyl]benzene
CID 162534995
N-[2-(ethylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119973962
N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119965107
N-[2-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
CID 120824647
(4-bromophenyl)-methyl-oxo-(trifluoromethylimino)-λ6-sulfane
CID 130378187

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene (CID 169337052) is 1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene is O=S(=O)(c1ccc(Br)cc1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is TXBXLLNLEYJBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3O2S2/c14-9-1-5-11(6-2-9)21(18,19)12-7-3-10(4-8-12)20-13(15,16)17/h1-8H.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene?
1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 397.24 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 169337052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).