4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one

C20H15F7O3S — CID 58485062

IUPAC4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESO=C1CCC(c2cc(F)ccc2C(F)(F)F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H15F7O3S/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/h1-6,11H,7-10H2
InChIKeyZTNUNQHHYVKHNV-UHFFFAOYSA-N
MW468.39 g/mol
LogP5.68
Rot. Bonds3

About 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one

4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (PubChem CID 58485062) has the molecular formula C20H15F7O3S and a molecular weight of 468.39 g/mol. Its IUPAC name is 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.

Molecular Properties

Compound Name4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
PubChem CID58485062
Molecular FormulaC20H15F7O3S
Molecular Weight468.39 g/mol
Exact Mass468.06
IUPAC Name4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one
SMILESO=C1CCC(c2cc(F)ccc2C(F)(F)F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H15F7O3S/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/h1-6,11H,7-10H2
InChIKeyZTNUNQHHYVKHNV-UHFFFAOYSA-N
XLogP5.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The IUPAC name of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one (CID 58485062) is 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one.
What is the SMILES notation for 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The canonical SMILES for 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is O=C1CCC(c2cc(F)ccc2C(F)(F)F)(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
The InChIKey is ZTNUNQHHYVKHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7O3S/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/h1-6,11H,7-10H2.
What are the key properties of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one?
4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one has a molecular weight of 468.39 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-one is sourced from PubChem (CID 58485062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).