ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate

C17H16F3NO4S — CID 167513567

IUPACethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate
SMILESCC.COc1ccc2c(cnc3cc(OS(=O)(=O)C(F)(F)F)ccc32)c1
InChIInChI=1S/C15H10F3NO4S.C2H6/c1-22-10-2-4-12-9(6-10)8-19-14-7-11(3-5-13(12)14)23-24(20,21)15(16,17)18;1-2/h2-8H,1H3;1-2H3
InChIKeyVLTHEYVJZUFFOM-UHFFFAOYSA-N
MW387.38 g/mol
LogP4.65
Rot. Bonds3

About ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate

ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate (PubChem CID 167513567) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Nameethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate
PubChem CID167513567
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Nameethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate
SMILESCC.COc1ccc2c(cnc3cc(OS(=O)(=O)C(F)(F)F)ccc32)c1
InChIInChI=1S/C15H10F3NO4S.C2H6/c1-22-10-2-4-12-9(6-10)8-19-14-7-11(3-5-13(12)14)23-24(20,21)15(16,17)18;1-2/h2-8H,1H3;1-2H3
InChIKeyVLTHEYVJZUFFOM-UHFFFAOYSA-N
XLogP4.65
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate?
The IUPAC name of ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate (CID 167513567) is ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate is CC.COc1ccc2c(cnc3cc(OS(=O)(=O)C(F)(F)F)ccc32)c1.
What is the InChIKey of ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate?
The InChIKey is VLTHEYVJZUFFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO4S.C2H6/c1-22-10-2-4-12-9(6-10)8-19-14-7-11(3-5-13(12)14)23-24(20,21)15(16,17)18;1-2/h2-8H,1H3;1-2H3.
What are the key properties of ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate?
ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate has a molecular weight of 387.38 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(8-methoxyphenanthridin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 167513567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).