methyl(diphenyl)sulfanium;trifluoromethanesulfonate

C14H13F3O3S2 — CID 23094307

IUPACmethyl(diphenyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H13S.CHF3O3S/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2-1(3,4)8(5,6)7/h2-11H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyXQFRROQMLZCQNL-UHFFFAOYSA-M
MW350.38 g/mol
LogP3.40
Rot. Bonds2

About methyl(diphenyl)sulfanium;trifluoromethanesulfonate

methyl(diphenyl)sulfanium;trifluoromethanesulfonate (PubChem CID 23094307) has the molecular formula C14H13F3O3S2 and a molecular weight of 350.38 g/mol. Its IUPAC name is methyl(diphenyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namemethyl(diphenyl)sulfanium;trifluoromethanesulfonate
PubChem CID23094307
Molecular FormulaC14H13F3O3S2
Molecular Weight350.38 g/mol
Exact Mass350.03
IUPAC Namemethyl(diphenyl)sulfanium;trifluoromethanesulfonate
SMILESC[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H13S.CHF3O3S/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2-1(3,4)8(5,6)7/h2-11H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyXQFRROQMLZCQNL-UHFFFAOYSA-M
XLogP3.40
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl(diphenyl)sulfanium;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

Diphenyl sulfone
CID 31386
Fluoresone
CID 71814
1,1'-(1,2-Ethanediylbis(sulfonyl))bis(benzene)
CID 69036
(2-Propen-1-ylsulfonyl)benzene
CID 85330
(Ethylsulphonyl)benzene
CID 69032
Bis(phenylsulfonyl)methane
CID 76948
Benzene, 1,1'-sulfonylbis(4-fluoro-
CID 67842
trans-1,2-Bis(phenylsulfonyl)ethylene
CID 5367099
1-Fluoro-4-(phenylsulphonyl)benzene
CID 67556
Butyl phenyl sulfone
CID 238507
((1-Methylethyl)sulfonyl)benzene
CID 199476
1-Fluoro-4-(methylsulphonyl)benzene
CID 67994

Frequently Asked Questions

What is the IUPAC name of methyl(diphenyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of methyl(diphenyl)sulfanium;trifluoromethanesulfonate (CID 23094307) is methyl(diphenyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for methyl(diphenyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for methyl(diphenyl)sulfanium;trifluoromethanesulfonate is C[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of methyl(diphenyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is XQFRROQMLZCQNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13S.CHF3O3S/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2-1(3,4)8(5,6)7/h2-11H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of methyl(diphenyl)sulfanium;trifluoromethanesulfonate?
methyl(diphenyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 350.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(diphenyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 23094307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).