[7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate

C18H15F3O6S — CID 139248186

IUPAC[7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate
SMILESCOCOc1ccc2c(c1)cc(OS(=O)(=O)C(F)(F)F)c1cc(OC)ccc12
InChIInChI=1S/C18H15F3O6S/c1-24-10-26-13-4-5-14-11(7-13)8-17(27-28(22,23)18(19,20)21)16-9-12(25-2)3-6-15(14)16/h3-9H,10H2,1-2H3
InChIKeyUCDYJNIWGAMULJ-UHFFFAOYSA-N
MW416.37 g/mol
LogP4.21
Rot. Bonds6

About [7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate

[7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate (PubChem CID 139248186) has the molecular formula C18H15F3O6S and a molecular weight of 416.37 g/mol. Its IUPAC name is [7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate
PubChem CID139248186
Molecular FormulaC18H15F3O6S
Molecular Weight416.37 g/mol
Exact Mass416.05
IUPAC Name[7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate
SMILESCOCOc1ccc2c(c1)cc(OS(=O)(=O)C(F)(F)F)c1cc(OC)ccc12
InChIInChI=1S/C18H15F3O6S/c1-24-10-26-13-4-5-14-11(7-13)8-17(27-28(22,23)18(19,20)21)16-9-12(25-2)3-6-15(14)16/h3-9H,10H2,1-2H3
InChIKeyUCDYJNIWGAMULJ-UHFFFAOYSA-N
XLogP4.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'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 [7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate?
The IUPAC name of [7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate (CID 139248186) is [7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate is COCOc1ccc2c(c1)cc(OS(=O)(=O)C(F)(F)F)c1cc(OC)ccc12.
What is the InChIKey of [7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate?
The InChIKey is UCDYJNIWGAMULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O6S/c1-24-10-26-13-4-5-14-11(7-13)8-17(27-28(22,23)18(19,20)21)16-9-12(25-2)3-6-15(14)16/h3-9H,10H2,1-2H3.
What are the key properties of [7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate?
[7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate has a molecular weight of 416.37 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-2-(methoxymethoxy)phenanthren-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139248186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).