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

C20H17F7O3S — CID 58485060

IUPAC4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)C1(c2cc(F)ccc2C(F)(F)F)CCC(O)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/h1-6,11,14,28H,7-10H2
InChIKeyVSXQRCSLMLACJY-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.47
Rot. Bonds3

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

4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol (PubChem CID 58485060) has the molecular formula C20H17F7O3S and a molecular weight of 470.41 g/mol. Its IUPAC name is 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol
PubChem CID58485060
Molecular FormulaC20H17F7O3S
Molecular Weight470.41 g/mol
Exact Mass470.08
IUPAC Name4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)C1(c2cc(F)ccc2C(F)(F)F)CCC(O)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/h1-6,11,14,28H,7-10H2
InChIKeyVSXQRCSLMLACJY-UHFFFAOYSA-N
XLogP5.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
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-ol?
The IUPAC name of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol (CID 58485060) is 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol.
What is the SMILES notation for 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol?
The canonical SMILES for 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol is O=S(=O)(c1ccc(C(F)(F)F)cc1)C1(c2cc(F)ccc2C(F)(F)F)CCC(O)CC1.
What is the InChIKey of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol?
The InChIKey is VSXQRCSLMLACJY-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/h1-6,11,14,28H,7-10H2.
What are the key properties of 4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol?
4-[5-fluoro-2-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexan-1-ol has a molecular weight of 470.41 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 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-ol is sourced from PubChem (CID 58485060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).