1-methyl-4-(trifluoromethylselanylsulfonyl)benzene

C8H7F3O2SSe — CID 162536104

IUPAC1-methyl-4-(trifluoromethylselanylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)[Se]C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O2SSe/c1-6-2-4-7(5-3-6)14(12,13)15-8(9,10)11/h2-5H,1H3
InChIKeyVODVLWBNBAUJOM-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.91
Rot. Bonds2

About 1-methyl-4-(trifluoromethylselanylsulfonyl)benzene

1-methyl-4-(trifluoromethylselanylsulfonyl)benzene (PubChem CID 162536104) has the molecular formula C8H7F3O2SSe and a molecular weight of 303.16 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethylselanylsulfonyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(trifluoromethylselanylsulfonyl)benzene
PubChem CID162536104
Molecular FormulaC8H7F3O2SSe
Molecular Weight303.16 g/mol
Exact Mass303.93
IUPAC Name1-methyl-4-(trifluoromethylselanylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)[Se]C(F)(F)F)cc1
InChIInChI=1S/C8H7F3O2SSe/c1-6-2-4-7(5-3-6)14(12,13)15-8(9,10)11/h2-5H,1H3
InChIKeyVODVLWBNBAUJOM-UHFFFAOYSA-N
XLogP1.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(1,1,2,2,2-pentafluoroethylsulfonyl)benzene
CID 53429734
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
1-methyl-4-(tribromomethylsulfonyl)benzene
CID 562875
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethylselanylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(trifluoromethylselanylsulfonyl)benzene (CID 162536104) is 1-methyl-4-(trifluoromethylselanylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(trifluoromethylselanylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(trifluoromethylselanylsulfonyl)benzene is Cc1ccc(S(=O)(=O)[Se]C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(trifluoromethylselanylsulfonyl)benzene?
The InChIKey is VODVLWBNBAUJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2SSe/c1-6-2-4-7(5-3-6)14(12,13)15-8(9,10)11/h2-5H,1H3.
What are the key properties of 1-methyl-4-(trifluoromethylselanylsulfonyl)benzene?
1-methyl-4-(trifluoromethylselanylsulfonyl)benzene has a molecular weight of 303.16 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethylselanylsulfonyl)benzene is sourced from PubChem (CID 162536104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).