2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline

C25H17F6NO2S — CID 175262396

IUPAC2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCCS(=O)(=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1-c1ccc2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C25H17F6NO2S/c1-2-35(33,34)20-14-12-17(15-7-4-3-5-8-15)22(25(29,30)31)21(20)19-13-11-16-9-6-10-18(23(16)32-19)24(26,27)28/h3-14H,2H2,1H3
InChIKeyVIXMGNHPTYRGOF-UHFFFAOYSA-N
MW509.47 g/mol
LogP7.40
Rot. Bonds4

About 2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline

2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 175262396) has the molecular formula C25H17F6NO2S and a molecular weight of 509.47 g/mol. Its IUPAC name is 2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID175262396
Molecular FormulaC25H17F6NO2S
Molecular Weight509.47 g/mol
Exact Mass509.09
IUPAC Name2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCCS(=O)(=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1-c1ccc2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C25H17F6NO2S/c1-2-35(33,34)20-14-12-17(15-7-4-3-5-8-15)22(25(29,30)31)21(20)19-13-11-16-9-6-10-18(23(16)32-19)24(26,27)28/h3-14H,2H2,1H3
InChIKeyVIXMGNHPTYRGOF-UHFFFAOYSA-N
XLogP7.40
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.47
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-methylsulfonyl-3-phenylphenyl)-3-methyl-8-(trifluoromethyl)quinoline
CID 174583242
2-[3-(2-methylsulfonylphenyl)phenyl]-3-phenyl-8-(trifluoromethyl)quinoline
CID 68939881
2-(2,2,4,4-tetramethylpentan-3-yl)-8-(trifluoromethyl)quinoline
CID 140769903
ethyl 2-[[4-[8-(trifluoromethyl)quinolin-2-yl]benzoyl]amino]benzoate
CID 58874930
[2-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]-4-phenyl-3-(trifluoromethyl)phenyl]methanesulfinic acid
CID 174583269
4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 141203970
2-[3-[2-(3,4-dichlorophenyl)ethynyl]phenyl]-8-(trifluoromethyl)quinoline
CID 150846477
2-(10-phenylanthracen-9-yl)benzo[h]quinoline
CID 59629573
2-phenyl-9-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 138725026
2-[10-(2,6-diphenylphenyl)anthracen-9-yl]-1,10-phenanthroline
CID 176639413
[3-[3-benzyl-8-(trifluoromethyl)quinolin-2-yl]phenyl]methanol
CID 90873041
1-ethylsulfonyl-2-(trifluoromethylsulfanyl)benzene
CID 174902418

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline (CID 175262396) is 2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline is CCS(=O)(=O)c1ccc(-c2ccccc2)c(C(F)(F)F)c1-c1ccc2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is VIXMGNHPTYRGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6NO2S/c1-2-35(33,34)20-14-12-17(15-7-4-3-5-8-15)22(25(29,30)31)21(20)19-13-11-16-9-6-10-18(23(16)32-19)24(26,27)28/h3-14H,2H2,1H3.
What are the key properties of 2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline?
2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 509.47 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethylsulfonyl-3-phenyl-2-(trifluoromethyl)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 175262396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).