2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene

C18H16F8O4S2 — CID 157365281

IUPAC2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1F.CCS(=O)(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/2C9H8F4O2S/c2*1-2-16(14,15)8-5-6(9(11,12)13)3-4-7(8)10/h2*3-5H,2H2,1H3
InChIKeyBJCJRUWEPKHKGU-UHFFFAOYSA-N
MW512.44 g/mol
LogP5.28
Rot. Bonds4

About 2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene

2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene (PubChem CID 157365281) has the molecular formula C18H16F8O4S2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
PubChem CID157365281
Molecular FormulaC18H16F8O4S2
Molecular Weight512.44 g/mol
Exact Mass512.04
IUPAC Name2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)ccc1F.CCS(=O)(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/2C9H8F4O2S/c2*1-2-16(14,15)8-5-6(9(11,12)13)3-4-7(8)10/h2*3-5H,2H2,1H3
InChIKeyBJCJRUWEPKHKGU-UHFFFAOYSA-N
XLogP5.28
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-(trifluoromethyl)benzenesulfonic acid;hydrochloride
CID 174972192
N-[2-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 22773510
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)indazole
CID 72704062
2-fluoro-N-(2-hydroxyethyl)-N-pentan-3-yl-5-(trifluoromethyl)benzenesulfonamide
CID 75471853
2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-ol
CID 129119909
N-(3-amino-2,2-dimethylpropyl)-2-fluoro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119991818
N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 91659841
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-pentylsulfonylpiperazine
CID 86937189
1-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 10566988
[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol
CID 140939422
N-(1-aminohexan-2-yl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119993302
2-fluoro-N-methyl-N-piperidin-4-yl-5-(trifluoromethyl)benzenesulfonamide
CID 119966041

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene (CID 157365281) is 2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene is CCS(=O)(=O)c1cc(C(F)(F)F)ccc1F.CCS(=O)(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is BJCJRUWEPKHKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8F4O2S/c2*1-2-16(14,15)8-5-6(9(11,12)13)3-4-7(8)10/h2*3-5H,2H2,1H3.
What are the key properties of 2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene?
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 512.44 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 157365281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).