phenanthren-9-yl trifluoromethanesulfonate

C15H9F3O3S — CID 14174947

IUPACphenanthren-9-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C15H9F3O3S/c16-15(17,18)22(19,20)21-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H
InChIKeyXKWZLWKDYGSKCD-UHFFFAOYSA-N
MW326.30 g/mol
LogP4.22
Rot. Bonds2

About phenanthren-9-yl trifluoromethanesulfonate

phenanthren-9-yl trifluoromethanesulfonate (PubChem CID 14174947) has the molecular formula C15H9F3O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is phenanthren-9-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namephenanthren-9-yl trifluoromethanesulfonate
PubChem CID14174947
Molecular FormulaC15H9F3O3S
Molecular Weight326.30 g/mol
Exact Mass326.02
IUPAC Namephenanthren-9-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C15H9F3O3S/c16-15(17,18)22(19,20)21-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H
InChIKeyXKWZLWKDYGSKCD-UHFFFAOYSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze phenanthren-9-yl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenanthren-9-yl trifluoromethanesulfonate?
The IUPAC name of phenanthren-9-yl trifluoromethanesulfonate (CID 14174947) is phenanthren-9-yl trifluoromethanesulfonate.
What is the SMILES notation for phenanthren-9-yl trifluoromethanesulfonate?
The canonical SMILES for phenanthren-9-yl trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccccc2c2ccccc12)C(F)(F)F.
What is the InChIKey of phenanthren-9-yl trifluoromethanesulfonate?
The InChIKey is XKWZLWKDYGSKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3O3S/c16-15(17,18)22(19,20)21-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H.
What are the key properties of phenanthren-9-yl trifluoromethanesulfonate?
phenanthren-9-yl trifluoromethanesulfonate has a molecular weight of 326.30 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-9-yl trifluoromethanesulfonate is sourced from PubChem (CID 14174947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).