4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one

C20H17F7O3S — CID 88896425

IUPAC4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESO=C1CCC(C2C=C(F)C=CC2C(F)(F)F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H17F7O3S/c21-13-3-6-16(20(25,26)27)17(11-13)18(9-7-14(28)8-10-18)31(29,30)15-4-1-12(2-5-15)19(22,23)24/h1-6,11,16-17H,7-10H2
InChIKeyOMYIKMMQEHDKBK-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.58
Rot. Bonds3

About 4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one

4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (PubChem CID 88896425) has the molecular formula C20H17F7O3S and a molecular weight of 470.41 g/mol. Its IUPAC name is 4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.

Molecular Properties

Compound Name4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
PubChem CID88896425
Molecular FormulaC20H17F7O3S
Molecular Weight470.41 g/mol
Exact Mass470.08
IUPAC Name4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESO=C1CCC(C2C=C(F)C=CC2C(F)(F)F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H17F7O3S/c21-13-3-6-16(20(25,26)27)17(11-13)18(9-7-14(28)8-10-18)31(29,30)15-4-1-12(2-5-15)19(22,23)24/h1-6,11,16-17H,7-10H2
InChIKeyOMYIKMMQEHDKBK-UHFFFAOYSA-N
XLogP5.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The IUPAC name of 4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (CID 88896425) is 4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.
What is the SMILES notation for 4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The canonical SMILES for 4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is O=C1CCC(C2C=C(F)C=CC2C(F)(F)F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The InChIKey is OMYIKMMQEHDKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7O3S/c21-13-3-6-16(20(25,26)27)17(11-13)18(9-7-14(28)8-10-18)31(29,30)15-4-1-12(2-5-15)19(22,23)24/h1-6,11,16-17H,7-10H2.
What are the key properties of 4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one has a molecular weight of 470.41 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is sourced from PubChem (CID 88896425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).