(2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate

C23H15F3O3S — CID 10982848

IUPAC(2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2ccccc2)c1-c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C23H15F3O3S/c24-23(25,26)30(27,28)29-21-15-7-13-19(17-8-2-1-3-9-17)22(21)20-14-6-11-16-10-4-5-12-18(16)20/h1-15H
InChIKeyHEFHHTDBPVGELP-UHFFFAOYSA-N
MW428.43 g/mol
LogP6.40
Rot. Bonds4

About (2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate

(2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate (PubChem CID 10982848) has the molecular formula C23H15F3O3S and a molecular weight of 428.43 g/mol. Its IUPAC name is (2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate
PubChem CID10982848
Molecular FormulaC23H15F3O3S
Molecular Weight428.43 g/mol
Exact Mass428.07
IUPAC Name(2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2ccccc2)c1-c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C23H15F3O3S/c24-23(25,26)30(27,28)29-21-15-7-13-19(17-8-2-1-3-9-17)22(21)20-14-6-11-16-10-4-5-12-18(16)20/h1-15H
InChIKeyHEFHHTDBPVGELP-UHFFFAOYSA-N
XLogP6.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate (CID 10982848) is (2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc(-c2ccccc2)c1-c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of (2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate?
The InChIKey is HEFHHTDBPVGELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3O3S/c24-23(25,26)30(27,28)29-21-15-7-13-19(17-8-2-1-3-9-17)22(21)20-14-6-11-16-10-4-5-12-18(16)20/h1-15H.
What are the key properties of (2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate?
(2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate has a molecular weight of 428.43 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-1-yl-3-phenylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 10982848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).