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

C15H12F4O2S — CID 44590513

IUPAC4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C15H12F4O2S/c1-2-22(20,21)12-6-3-10(4-7-12)11-5-8-13(14(16)9-11)15(17,18)19/h3-9H,2H2,1H3
InChIKeyGNWNUHCMWVZIFN-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.31
Rot. Bonds3

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

4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 44590513) has the molecular formula C15H12F4O2S and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID44590513
Molecular FormulaC15H12F4O2S
Molecular Weight332.32 g/mol
Exact Mass332.05
IUPAC Name4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C15H12F4O2S/c1-2-22(20,21)12-6-3-10(4-7-12)11-5-8-13(14(16)9-11)15(17,18)19/h3-9H,2H2,1H3
InChIKeyGNWNUHCMWVZIFN-UHFFFAOYSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene (CID 44590513) is 4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene is CCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of 4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is GNWNUHCMWVZIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O2S/c1-2-22(20,21)12-6-3-10(4-7-12)11-5-8-13(14(16)9-11)15(17,18)19/h3-9H,2H2,1H3.
What are the key properties of 4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene?
4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 332.32 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonylphenyl)-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 44590513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).