[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate

C15H19F3O4S — CID 58912078

IUPAC[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCCC1CCCCC1(O)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C15H19F3O4S/c1-2-11-6-3-4-9-14(11,19)12-7-5-8-13(10-12)22-23(20,21)15(16,17)18/h5,7-8,10-11,19H,2-4,6,9H2,1H3
InChIKeyOEXLVEFNAKCZQV-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.70
Rot. Bonds4

About [3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate

[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate (PubChem CID 58912078) has the molecular formula C15H19F3O4S and a molecular weight of 352.37 g/mol. Its IUPAC name is [3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate
PubChem CID58912078
Molecular FormulaC15H19F3O4S
Molecular Weight352.37 g/mol
Exact Mass352.10
IUPAC Name[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate
SMILESCCC1CCCCC1(O)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C15H19F3O4S/c1-2-11-6-3-4-9-14(11,19)12-7-5-8-13(10-12)22-23(20,21)15(16,17)18/h5,7-8,10-11,19H,2-4,6,9H2,1H3
InChIKeyOEXLVEFNAKCZQV-UHFFFAOYSA-N
XLogP3.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate (CID 58912078) is [3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate is CCC1CCCCC1(O)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate?
The InChIKey is OEXLVEFNAKCZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O4S/c1-2-11-6-3-4-9-14(11,19)12-7-5-8-13(10-12)22-23(20,21)15(16,17)18/h5,7-8,10-11,19H,2-4,6,9H2,1H3.
What are the key properties of [3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate?
[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate has a molecular weight of 352.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58912078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).