7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate

C14H12F3NO3S — CID 15678069

IUPAC7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncc3c(c2c1)CCCC3)C(F)(F)F
InChIInChI=1S/C14H12F3NO3S/c15-14(16,17)22(19,20)21-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-18-13/h5-8H,1-4H2
InChIKeyGUXQXFCGWMEELH-UHFFFAOYSA-N
MW331.31 g/mol
LogP3.34
Rot. Bonds2

About 7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate

7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate (PubChem CID 15678069) has the molecular formula C14H12F3NO3S and a molecular weight of 331.31 g/mol. Its IUPAC name is 7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate
PubChem CID15678069
Molecular FormulaC14H12F3NO3S
Molecular Weight331.31 g/mol
Exact Mass331.05
IUPAC Name7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ncc3c(c2c1)CCCC3)C(F)(F)F
InChIInChI=1S/C14H12F3NO3S/c15-14(16,17)22(19,20)21-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-18-13/h5-8H,1-4H2
InChIKeyGUXQXFCGWMEELH-UHFFFAOYSA-N
XLogP3.34
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 53.34
H-Bond Donors ≤ 50
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 7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate?
The IUPAC name of 7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate (CID 15678069) is 7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate?
The canonical SMILES for 7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ncc3c(c2c1)CCCC3)C(F)(F)F.
What is the InChIKey of 7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate?
The InChIKey is GUXQXFCGWMEELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c15-14(16,17)22(19,20)21-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-18-13/h5-8H,1-4H2.
What are the key properties of 7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate?
7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate has a molecular weight of 331.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,10-tetrahydrophenanthridin-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 15678069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).