1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene

C9H9F3O2S2 — CID 174902418

IUPAC1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene
SMILESCCS(=O)(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C9H9F3O2S2/c1-2-16(13,14)8-6-4-3-5-7(8)15-9(10,11)12/h3-6H,2H2,1H3
InChIKeyZQASYXFFFQHNGY-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.09
Rot. Bonds3

About 1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene

1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene (PubChem CID 174902418) has the molecular formula C9H9F3O2S2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene
PubChem CID174902418
Molecular FormulaC9H9F3O2S2
Molecular Weight270.30 g/mol
Exact Mass270.00
IUPAC Name1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene
SMILESCCS(=O)(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C9H9F3O2S2/c1-2-16(13,14)8-6-4-3-5-7(8)15-9(10,11)12/h3-6H,2H2,1H3
InChIKeyZQASYXFFFQHNGY-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol
CID 66115181
1-tert-butyl-2-(trifluoromethylsulfanyl)benzene
CID 58989932
N,N-diethyl-2-(trifluoromethylsulfanyl)benzamide
CID 60753360
N-[(4-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 43676654
1-ethyl-2-fluoro-3-(trifluoromethylsulfanyl)benzene
CID 123730167
N,N-dipropyl-2-(trifluoromethylsulfanyl)benzamide
CID 78860224
(1R)-1-[2-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171211776
2-(trifluoromethylsulfanyl)phenol
CID 10176507
2-tert-butylsulfanyl-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 78878752
1-ethylsulfonyl-2-methoxybenzene
CID 12920561
2-(trifluoromethylsulfanyl)benzaldehyde
CID 2777842

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene (CID 174902418) is 1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene is CCS(=O)(=O)c1ccccc1SC(F)(F)F.
What is the InChIKey of 1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is ZQASYXFFFQHNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2S2/c1-2-16(13,14)8-6-4-3-5-7(8)15-9(10,11)12/h3-6H,2H2,1H3.
What are the key properties of 1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene?
1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 270.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 174902418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).