phenanthridin-6-yl trifluoromethanesulfonate

C14H8F3NO3S — CID 58159739

IUPACphenanthridin-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)18-13/h1-8H
InChIKeyCVBIPCXGPMMSAD-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.62
Rot. Bonds2

About phenanthridin-6-yl trifluoromethanesulfonate

phenanthridin-6-yl trifluoromethanesulfonate (PubChem CID 58159739) has the molecular formula C14H8F3NO3S and a molecular weight of 327.28 g/mol. Its IUPAC name is phenanthridin-6-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namephenanthridin-6-yl trifluoromethanesulfonate
PubChem CID58159739
Molecular FormulaC14H8F3NO3S
Molecular Weight327.28 g/mol
Exact Mass327.02
IUPAC Namephenanthridin-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)18-13/h1-8H
InChIKeyCVBIPCXGPMMSAD-UHFFFAOYSA-N
XLogP3.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 phenanthridin-6-yl trifluoromethanesulfonate?
The IUPAC name of phenanthridin-6-yl trifluoromethanesulfonate (CID 58159739) is phenanthridin-6-yl trifluoromethanesulfonate.
What is the SMILES notation for phenanthridin-6-yl trifluoromethanesulfonate?
The canonical SMILES for phenanthridin-6-yl trifluoromethanesulfonate is O=S(=O)(Oc1nc2ccccc2c2ccccc12)C(F)(F)F.
What is the InChIKey of phenanthridin-6-yl trifluoromethanesulfonate?
The InChIKey is CVBIPCXGPMMSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NO3S/c15-14(16,17)22(19,20)21-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)18-13/h1-8H.
What are the key properties of phenanthridin-6-yl trifluoromethanesulfonate?
phenanthridin-6-yl trifluoromethanesulfonate has a molecular weight of 327.28 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-yl trifluoromethanesulfonate is sourced from PubChem (CID 58159739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).