[1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol

C16H21F3O3S — CID 67054794

IUPAC[1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol
SMILESCCC1(CO)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3O3S/c1-2-15(11-20)8-6-13(7-9-15)23(21,22)14-5-3-4-12(10-14)16(17,18)19/h3-5,10,13,20H,2,6-9,11H2,1H3
InChIKeyWLAGOTYNRQEGRZ-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.81
Rot. Bonds4

About [1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol

[1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol (PubChem CID 67054794) has the molecular formula C16H21F3O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is [1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol
PubChem CID67054794
Molecular FormulaC16H21F3O3S
Molecular Weight350.40 g/mol
Exact Mass350.12
IUPAC Name[1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol
SMILESCCC1(CO)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21F3O3S/c1-2-15(11-20)8-6-13(7-9-15)23(21,22)14-5-3-4-12(10-14)16(17,18)19/h3-5,10,13,20H,2,6-9,11H2,1H3
InChIKeyWLAGOTYNRQEGRZ-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol?
The IUPAC name of [1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol (CID 67054794) is [1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol.
What is the SMILES notation for [1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol?
The canonical SMILES for [1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol is CCC1(CO)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol?
The InChIKey is WLAGOTYNRQEGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3S/c1-2-15(11-20)8-6-13(7-9-15)23(21,22)14-5-3-4-12(10-14)16(17,18)19/h3-5,10,13,20H,2,6-9,11H2,1H3.
What are the key properties of [1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol?
[1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol has a molecular weight of 350.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol is sourced from PubChem (CID 67054794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).