diphenylsulfanium;trifluoromethanesulfonate

C13H11F3O3S2 — CID 22247522

IUPACdiphenylsulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C12H10S.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)
InChIKeyVBOGDLCGFBSZKS-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.97
Rot. Bonds2

About diphenylsulfanium;trifluoromethanesulfonate

diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 22247522) has the molecular formula C13H11F3O3S2 and a molecular weight of 336.36 g/mol. Its IUPAC name is diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namediphenylsulfanium;trifluoromethanesulfonate
PubChem CID22247522
Molecular FormulaC13H11F3O3S2
Molecular Weight336.36 g/mol
Exact Mass336.01
IUPAC Namediphenylsulfanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C12H10S.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7)
InChIKeyVBOGDLCGFBSZKS-UHFFFAOYSA-N
XLogP2.97
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.97
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': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 158624567
diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22339024
diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
CID 22593435
iodobenzene;trifluoromethanesulfonate
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benzenethiol;trifluoromethanesulfonate
CID 23284292
diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
CID 159945623
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
CID 158705201
CID 158705201
trifluoromethanesulfonate;triphenyl(trifluoromethylsulfonyloxy)arsanium
CID 162786650
ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
CID 22239513
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
diphenyl-[4-(trifluoromethyl)phenyl]sulfanium;trifluoromethanesulfonate
CID 18759328

Frequently Asked Questions

What is the IUPAC name of diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of diphenylsulfanium;trifluoromethanesulfonate (CID 22247522) is diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for diphenylsulfanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1.
What is the InChIKey of diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is VBOGDLCGFBSZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.CHF3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,4)8(5,6)7/h1-10H;(H,5,6,7).
What are the key properties of diphenylsulfanium;trifluoromethanesulfonate?
diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 336.36 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22247522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).