2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene

C23H21F3O3S — CID 67280051

IUPAC2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)c(C)c1
InChIInChI=1S/C23H21F3O3S/c1-3-30(27,28)19-10-11-20(16(2)13-19)21-14-18(23(24,25)26)9-12-22(21)29-15-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3
InChIKeyLHZVZVWCVLXLSI-UHFFFAOYSA-N
MW434.48 g/mol
LogP6.05
Rot. Bonds6

About 2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene

2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene (PubChem CID 67280051) has the molecular formula C23H21F3O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene
PubChem CID67280051
Molecular FormulaC23H21F3O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)c(C)c1
InChIInChI=1S/C23H21F3O3S/c1-3-30(27,28)19-10-11-20(16(2)13-19)21-14-18(23(24,25)26)9-12-22(21)29-15-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3
InChIKeyLHZVZVWCVLXLSI-UHFFFAOYSA-N
XLogP6.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene
CID 146026050
2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
1,2-Difluoro-4-(3-fluoro-4-methoxyphenyl)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10548520
1,2-Difluoro-4-(4-methoxy-3-methylpheny)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10739009
4-[4,5-Difluoro-2-(4-methoxy-3-methylphenyl)phenyl]benzenesulfonamide
CID 10834201
(6aR,7S,10aS)-1,4-difluoro-7-(2-methylsulfonylethyl)-10a-[4-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 25165995
(2S)-2-(4''-(ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)propanoic acid
CID 54584707
2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)butanoic acid
CID 54584708
(2R)-2-(4''-(ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)propanoic acid
CID 54585643
2-(3''-(Ethylsulfonyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54587656
2-[4-[[3-[2-(Trifluoromethyl)phenyl]phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145965661
1,2-Difluoro-3-(3-fluoro-4-methoxyphenyl)-4-(4-methylsulfonylphenyl)benzene
CID 44394200

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene (CID 67280051) is 2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene is CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCc2ccccc2)c(C)c1.
What is the InChIKey of 2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene?
The InChIKey is LHZVZVWCVLXLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O3S/c1-3-30(27,28)19-10-11-20(16(2)13-19)21-14-18(23(24,25)26)9-12-22(21)29-15-17-7-5-4-6-8-17/h4-14H,3,15H2,1-2H3.
What are the key properties of 2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene?
2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene has a molecular weight of 434.48 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonyl-2-methylphenyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 67280051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).