Diphenyl(naphthyl)sulphonium triflate

C23H17F3O3S2 — CID 2782342

IUPAC[naphthalen-1-yl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESC1=CC=C(C=C1)S(C2=CC=CC=C2)(C3=CC=CC4=CC=CC=C43)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H17F3O3S2/c24-23(25,26)31(27,28)29-30(19-12-3-1-4-13-19,20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22/h1-17H
InChIKeyVJBTYKFEWUVBFJ-UHFFFAOYSA-N
MW462.50 g/mol
LogP7.70
Rot. Bonds5

About Diphenyl(naphthyl)sulphonium triflate

Diphenyl(naphthyl)sulphonium triflate (PubChem CID 2782342) has the molecular formula C23H17F3O3S2 and a molecular weight of 462.50 g/mol. Its IUPAC name is [naphthalen-1-yl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound NameDiphenyl(naphthyl)sulphonium triflate
PubChem CID2782342
Molecular FormulaC23H17F3O3S2
Molecular Weight462.50 g/mol
Exact Mass462.06
IUPAC Name[naphthalen-1-yl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
SMILESC1=CC=C(C=C1)S(C2=CC=CC=C2)(C3=CC=CC4=CC=CC=C43)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C23H17F3O3S2/c24-23(25,26)31(27,28)29-30(19-12-3-1-4-13-19,20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22/h1-17H
InChIKeyVJBTYKFEWUVBFJ-UHFFFAOYSA-N
XLogP7.70
TPSA52.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity674

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Diphenyl(naphthyl)sulphonium triflate?
The IUPAC name of Diphenyl(naphthyl)sulphonium triflate (CID 2782342) is [naphthalen-1-yl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for Diphenyl(naphthyl)sulphonium triflate?
The canonical SMILES for Diphenyl(naphthyl)sulphonium triflate is C1=CC=C(C=C1)S(C2=CC=CC=C2)(C3=CC=CC4=CC=CC=C43)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of Diphenyl(naphthyl)sulphonium triflate?
The InChIKey is VJBTYKFEWUVBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3O3S2/c24-23(25,26)31(27,28)29-30(19-12-3-1-4-13-19,20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22/h1-17H.
What are the key properties of Diphenyl(naphthyl)sulphonium triflate?
Diphenyl(naphthyl)sulphonium triflate has a molecular weight of 462.50 g/mol, XLogP of 7.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Diphenyl(naphthyl)sulphonium triflate is sourced from PubChem (CID 2782342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).