(3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate

C22H15F3O4S — CID 10252223

IUPAC(3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H15F3O4S/c1-28-19-11-6-12-20(29-30(26,27)22(23,24)25)21(19)18-13-14-7-2-3-8-15(14)16-9-4-5-10-17(16)18/h2-13H,1H3
InChIKeyIMNZMEOUINKDHV-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.90
Rot. Bonds4

About (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate

(3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate (PubChem CID 10252223) has the molecular formula C22H15F3O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
PubChem CID10252223
Molecular FormulaC22H15F3O4S
Molecular Weight432.42 g/mol
Exact Mass432.06
IUPAC Name(3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
SMILESCOc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H15F3O4S/c1-28-19-11-6-12-20(29-30(26,27)22(23,24)25)21(19)18-13-14-7-2-3-8-15(14)16-9-4-5-10-17(16)18/h2-13H,1H3
InChIKeyIMNZMEOUINKDHV-UHFFFAOYSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.90
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'}

Analyze (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

1-((4-Hydroxyphenyl)methyl)-4-methoxyphenanthrene-2,7-diol
CID 14630664
2-(3,5-Dimethoxystyryl)naphthalene
CID 44563763
2,4,7-Trimethoxyphenanthrene
CID 15693458
1-[(4-Hydroxyphenyl)methyl]-4,7-dimethoxyphenanthren-2-ol
CID 155520502
2-(1-Naphthyl)resorcinol bis(trifluoromethanesulfonate)
CID 11113847
[3-(1-Adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate
CID 138975688
[2-[3-Methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate
CID 58589894
2'-Methoxy-2-trifluoromethanesulfonyloxy-1,1'-binaphthalene
CID 71533841
(8-Methoxyphenanthren-9-yl) trifluoromethanesulfonate
CID 15466571
[7-Methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 23024166
1,6,11-Tris(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]triphenylene
CID 141764600
2,4-Dimethoxyphenanthrene
CID 640648

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate (CID 10252223) is (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate is COc1cccc(OS(=O)(=O)C(F)(F)F)c1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
The InChIKey is IMNZMEOUINKDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O4S/c1-28-19-11-6-12-20(29-30(26,27)22(23,24)25)21(19)18-13-14-7-2-3-8-15(14)16-9-4-5-10-17(16)18/h2-13H,1H3.
What are the key properties of (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
(3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate has a molecular weight of 432.42 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 10252223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).