[(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

C24H19F3O4S2 — CID 162514903

IUPAC[(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C24H19F3O4S2/c1-30-22-16-17-23(21-15-9-8-14-20(21)22)32(18-10-4-2-5-11-18,19-12-6-3-7-13-19)31-33(28,29)24(25,26)27/h2-17H,1H3
InChIKeyJGIZLLWRXYFDCW-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.91
Rot. Bonds6

About [(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

[(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 162514903) has the molecular formula C24H19F3O4S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is [(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID162514903
Molecular FormulaC24H19F3O4S2
Molecular Weight492.54 g/mol
Exact Mass492.07
IUPAC Name[(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)c2ccccc12
InChIInChI=1S/C24H19F3O4S2/c1-30-22-16-17-23(21-15-9-8-14-20(21)22)32(18-10-4-2-5-11-18,19-12-6-3-7-13-19)31-33(28,29)24(25,26)27/h2-17H,1H3
InChIKeyJGIZLLWRXYFDCW-UHFFFAOYSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 162514903) is [(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)c2ccccc12.
What is the InChIKey of [(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is JGIZLLWRXYFDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O4S2/c1-30-22-16-17-23(21-15-9-8-14-20(21)22)32(18-10-4-2-5-11-18,19-12-6-3-7-13-19)31-33(28,29)24(25,26)27/h2-17H,1H3.
What are the key properties of [(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
[(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 492.54 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxynaphthalen-1-yl)-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 162514903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).