(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate

C25H15F3O3S — CID 132538036

IUPAC(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1cc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C25H15F3O3S/c26-25(27,28)32(29,30)31-23-14-13-16-7-1-4-10-19(16)24(23)22-15-17-8-2-3-9-18(17)20-11-5-6-12-21(20)22/h1-15H
InChIKeyQGGBOZOABIZJDW-UHFFFAOYSA-N
MW452.45 g/mol
LogP7.04
Rot. Bonds3

About (1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate

(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 132538036) has the molecular formula C25H15F3O3S and a molecular weight of 452.45 g/mol. Its IUPAC name is (1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID132538036
Molecular FormulaC25H15F3O3S
Molecular Weight452.45 g/mol
Exact Mass452.07
IUPAC Name(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1cc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C25H15F3O3S/c26-25(27,28)32(29,30)31-23-14-13-16-7-1-4-10-19(16)24(23)22-15-17-8-2-3-9-18(17)20-11-5-6-12-21(20)22/h1-15H
InChIKeyQGGBOZOABIZJDW-UHFFFAOYSA-N
XLogP7.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 57.04
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate (CID 132538036) is (1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1cc2ccccc2c2ccccc12)C(F)(F)F.
What is the InChIKey of (1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is QGGBOZOABIZJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3O3S/c26-25(27,28)32(29,30)31-23-14-13-16-7-1-4-10-19(16)24(23)22-15-17-8-2-3-9-18(17)20-11-5-6-12-21(20)22/h1-15H.
What are the key properties of (1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate?
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 452.45 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 132538036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).