1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene

C11H13F3O2S — CID 95322532

IUPAC1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene
SMILESCCS(=O)(=O)[C@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O2S/c1-3-17(15,16)8(2)9-4-6-10(7-5-9)11(12,13)14/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyVJJFSTITDGJSPR-MRVPVSSYSA-N
MW266.28 g/mol
LogP3.20
Rot. Bonds3

About 1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene

1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene (PubChem CID 95322532) has the molecular formula C11H13F3O2S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene
PubChem CID95322532
Molecular FormulaC11H13F3O2S
Molecular Weight266.28 g/mol
Exact Mass266.06
IUPAC Name1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene
SMILESCCS(=O)(=O)[C@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O2S/c1-3-17(15,16)8(2)9-4-6-10(7-5-9)11(12,13)14/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyVJJFSTITDGJSPR-MRVPVSSYSA-N
XLogP3.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 76562
Dibenzyl sulfone
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Potassium Xylenesulfonate
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Dithiipin-1,1,4,4-tetroxide analogue 7
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2-(4-Methylphenyl)ethene-1-sulfonyl fluoride
CID 121553281
4-Phenyl-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 12661232
1-[4''-(Trifluoromethyl)-4-biphenylyl]methanesulfonamide
CID 23626137
3-Phenyl-2,3-dihydrothiophene 1,1-dioxide
CID 282950
(3-Fluoro-4-methylphenyl)methanesulfonamide
CID 63648807
[4-(Trifluoromethyl)phenyl]methanesulfonyl chloride
CID 594332
5-Phenylpentane-1-sulfonyl fluoride
CID 71453862

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene (CID 95322532) is 1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene is CCS(=O)(=O)[C@H](C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene?
The InChIKey is VJJFSTITDGJSPR-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13F3O2S/c1-3-17(15,16)8(2)9-4-6-10(7-5-9)11(12,13)14/h4-8H,3H2,1-2H3/t8-/m1/s1.
What are the key properties of 1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene?
1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene has a molecular weight of 266.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 95322532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).