(4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate

C21H17F3O5S2 — CID 46241629

IUPAC(4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H17O2S.CHF3O3S/c1-22-20(21)16-12-14-19(15-13-16)23(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
InChIKeyPSFMAZPVHSFIDA-UHFFFAOYSA-M
MW470.49 g/mol
LogP4.62
Rot. Bonds4

About (4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate

(4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 46241629) has the molecular formula C21H17F3O5S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID46241629
Molecular FormulaC21H17F3O5S2
Molecular Weight470.49 g/mol
Exact Mass470.05
IUPAC Name(4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H17O2S.CHF3O3S/c1-22-20(21)16-12-14-19(15-13-16)23(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
InChIKeyPSFMAZPVHSFIDA-UHFFFAOYSA-M
XLogP4.62
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.62
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'}

Analyze (4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
2-(2-Methyl-propane-2-sulfonyl)-benzoic acid methyl ester
CID 804109
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
US9771320, Example 70
CID 118220708
Methyl 4-((phenylsulfonyl)methyl)benzoate
CID 364981
Methyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 958564
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
Methyl 3-{[(4-{[(4-methylphenyl)sulfonyl]methyl}benzoyl)oxy]methyl}benzoate
CID 1293861

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate (CID 46241629) is (4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate is COC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is PSFMAZPVHSFIDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17O2S.CHF3O3S/c1-22-20(21)16-12-14-19(15-13-16)23(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-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
(4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 470.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 46241629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).