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

C22H15F3O4S — CID 134887662

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

About (4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate

(4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate (PubChem CID 134887662) has the molecular formula C22H15F3O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is (4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
PubChem CID134887662
Molecular FormulaC22H15F3O4S
Molecular Weight432.42 g/mol
Exact Mass432.06
IUPAC Name(4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C22H15F3O4S/c1-28-15-10-11-21(29-30(26,27)22(23,24)25)20(13-15)19-12-14-6-2-3-7-16(14)17-8-4-5-9-18(17)19/h2-13H,1H3
InChIKeyRNYSGTFKURDBBB-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

1,4-Dimethoxyanthracene
CID 83107
2,2'-Dimethoxy-1,1'-binaphthyl
CID 235616
(S)-(+)-1,1'-Bi-2-naphthol bis(trifluoromethanesulfonate)
CID 389883
1-Methoxyphenanthrene
CID 43547
Anthracene, 9,10-methoxy-
CID 614085
9,10-Diethoxyanthracene
CID 111623
2-Benzyl-4-methoxynaphthalen-1-ol
CID 13782100
6,6'-Dimethoxy-2,2'-binaphthalenyl
CID 349174
Sodium 9,10-dimethoxyanthracene-2-sulphonate
CID 4145994
Anthracen-9-yl 3-methoxybenzenesulfonate
CID 23729679
Anthracen-9-yl 4-methoxybenzenesulfonate
CID 23729779
2-(3-Methoxyphenyl)benzo[h]chromene-4-thione
CID 155555492

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate (CID 134887662) is (4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)c(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of (4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
The InChIKey is RNYSGTFKURDBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O4S/c1-28-15-10-11-21(29-30(26,27)22(23,24)25)20(13-15)19-12-14-6-2-3-7-16(14)17-8-4-5-9-18(17)19/h2-13H,1H3.
What are the key properties of (4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate?
(4-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 (4-methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 134887662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).