(4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate

C24H19F3O4S2 — CID 87642175

IUPAC(4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H19OS.CHF3O3S/c1-24-22-16-17-23(21-15-9-8-14-20(21)22)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPXIVOQOPGZGSCE-UHFFFAOYSA-M
MW492.54 g/mol
LogP6.00
Rot. Bonds4

About (4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate

(4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 87642175) has the molecular formula C24H19F3O4S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is (4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID87642175
Molecular FormulaC24H19F3O4S2
Molecular Weight492.54 g/mol
Exact Mass492.07
IUPAC Name(4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H19OS.CHF3O3S/c1-24-22-16-17-23(21-15-9-8-14-20(21)22)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPXIVOQOPGZGSCE-UHFFFAOYSA-M
XLogP6.00
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate (CID 87642175) is (4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate is COc1ccc([S+](c2ccccc2)c2ccccc2)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is PXIVOQOPGZGSCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19OS.CHF3O3S/c1-24-22-16-17-23(21-15-9-8-14-20(21)22)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19;2-1(3,4)8(5,6)7/h2-17H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate?
(4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 492.54 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxynaphthalen-1-yl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87642175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).