bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate

C22H21F3O5S2 — CID 22605138

IUPACbis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate
SMILESCOc1ccccc1[S+](c1ccc(C)cc1)c1ccccc1OC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H21O2S.CHF3O3S/c1-16-12-14-17(15-13-16)24(20-10-6-4-8-18(20)22-2)21-11-7-5-9-19(21)23-3;2-1(3,4)8(5,6)7/h4-15H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyVEZOQJBHSXGWNM-UHFFFAOYSA-M
MW486.53 g/mol
LogP5.16
Rot. Bonds5

About bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate

bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 22605138) has the molecular formula C22H21F3O5S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate
PubChem CID22605138
Molecular FormulaC22H21F3O5S2
Molecular Weight486.53 g/mol
Exact Mass486.08
IUPAC Namebis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate
SMILESCOc1ccccc1[S+](c1ccc(C)cc1)c1ccccc1OC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C21H21O2S.CHF3O3S/c1-16-12-14-17(15-13-16)24(20-10-6-4-8-18(20)22-2)21-11-7-5-9-19(21)23-3;2-1(3,4)8(5,6)7/h4-15H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyVEZOQJBHSXGWNM-UHFFFAOYSA-M
XLogP5.16
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate (CID 22605138) is bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate is COc1ccccc1[S+](c1ccc(C)cc1)c1ccccc1OC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is VEZOQJBHSXGWNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21O2S.CHF3O3S/c1-16-12-14-17(15-13-16)24(20-10-6-4-8-18(20)22-2)21-11-7-5-9-19(21)23-3;2-1(3,4)8(5,6)7/h4-15H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate?
bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 486.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyphenyl)-(4-methylphenyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22605138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).