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

C22H15F3O4S — CID 10320577

IUPAC(5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc3ccccc3c3ccccc23)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C22H15F3O4S/c1-28-15-10-11-19(21(13-15)29-30(26,27)22(23,24)25)20-12-14-6-2-3-7-16(14)17-8-4-5-9-18(17)20/h2-13H,1H3
InChIKeyOEBDBBKXWXDYFG-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.90
Rot. Bonds4

About (5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate

(5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate (PubChem CID 10320577) has the molecular formula C22H15F3O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is (5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
PubChem CID10320577
Molecular FormulaC22H15F3O4S
Molecular Weight432.42 g/mol
Exact Mass432.06
IUPAC Name(5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(-c2cc3ccccc3c3ccccc23)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C22H15F3O4S/c1-28-15-10-11-19(21(13-15)29-30(26,27)22(23,24)25)20-12-14-6-2-3-7-16(14)17-8-4-5-9-18(17)20/h2-13H,1H3
InChIKeyOEBDBBKXWXDYFG-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'}

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Related Compounds

Cirrhopetalanthin
CID 9982511
1-((4-Hydroxyphenyl)methyl)-4-methoxyphenanthrene-2,7-diol
CID 14630664
6-(4-Hydroxy-2-methoxy-phenyl)-naphthalen-2-ol
CID 10125342
Cirrhopetalanthrin
CID 442695
3-[(4-Hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
CID 14630662
1,3-Bis-(4-hydroxy-benzyl)-4-methoxy-9,10-dihydro-phenanthrene-2,7-diol
CID 44392564
2,7,2'-Trihy-droxy-4,4',7'-trimethoxy-1,1'-biphenanthrene
CID 11533293
4,4'-Dimethoxy-9,10-dihydro-[6,1'-biphenanthrene]-2,2',7,7'-tetraol
CID 72708168
4,7-Dimethoxyphenanthren-2-ol
CID 11557896
Loddigesiinol A
CID 46211446
Monbarbatain A
CID 85625420
8-(4,7-Dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxyphenanthrene-2,5-diol
CID 162868952

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate (CID 10320577) is (5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate is COc1ccc(-c2cc3ccccc3c3ccccc23)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of (5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
The InChIKey is OEBDBBKXWXDYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O4S/c1-28-15-10-11-19(21(13-15)29-30(26,27)22(23,24)25)20-12-14-6-2-3-7-16(14)17-8-4-5-9-18(17)20/h2-13H,1H3.
What are the key properties of (5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
(5-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 (5-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 10320577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).