(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate

C20H17F3O4S2 — CID 11619123

IUPAC(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17OS.CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyWBUSZOLVSDXDOC-UHFFFAOYSA-M
MW442.48 g/mol
LogP4.84
Rot. Bonds4

About (4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate

(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 11619123) has the molecular formula C20H17F3O4S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is (4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID11619123
Molecular FormulaC20H17F3O4S2
Molecular Weight442.48 g/mol
Exact Mass442.05
IUPAC Name(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H17OS.CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyWBUSZOLVSDXDOC-UHFFFAOYSA-M
XLogP4.84
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.84
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-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate (CID 11619123) is (4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate is COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is WBUSZOLVSDXDOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17OS.CHF3O3S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 442.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 11619123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).