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

C15H19F3O3S — CID 67054700

IUPAC[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol
SMILESCC1(CO)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3O3S/c1-14(10-19)7-5-12(6-8-14)22(20,21)13-4-2-3-11(9-13)15(16,17)18/h2-4,9,12,19H,5-8,10H2,1H3
InChIKeyNNHKZJXXPDXBAC-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.42
Rot. Bonds3

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

[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol (PubChem CID 67054700) has the molecular formula C15H19F3O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol
PubChem CID67054700
Molecular FormulaC15H19F3O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol
SMILESCC1(CO)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19F3O3S/c1-14(10-19)7-5-12(6-8-14)22(20,21)13-4-2-3-11(9-13)15(16,17)18/h2-4,9,12,19H,5-8,10H2,1H3
InChIKeyNNHKZJXXPDXBAC-UHFFFAOYSA-N
XLogP3.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol?
The IUPAC name of [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol (CID 67054700) is [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol.
What is the SMILES notation for [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol?
The canonical SMILES for [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol is CC1(CO)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol?
The InChIKey is NNHKZJXXPDXBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O3S/c1-14(10-19)7-5-12(6-8-14)22(20,21)13-4-2-3-11(9-13)15(16,17)18/h2-4,9,12,19H,5-8,10H2,1H3.
What are the key properties of [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol?
[1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol has a molecular weight of 336.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]methanol is sourced from PubChem (CID 67054700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).