diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate

C19H15F3O3S2 — CID 22593435

IUPACdiphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C12H10S.C7H5F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-10H;1-4H,(H,11,12,13)
InChIKeyWOAFHQRGZNGTNW-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.53
Rot. Bonds3

About diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate

diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 22593435) has the molecular formula C19H15F3O3S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namediphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
PubChem CID22593435
Molecular FormulaC19H15F3O3S2
Molecular Weight412.45 g/mol
Exact Mass412.04
IUPAC Namediphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccccc1C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1
InChIInChI=1S/C12H10S.C7H5F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-10H;1-4H,(H,11,12,13)
InChIKeyWOAFHQRGZNGTNW-UHFFFAOYSA-N
XLogP4.53
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.53
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'}

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Related Compounds

diphenylsulfanium;trifluoromethanesulfonate
CID 22247522
lithium 2-tert-butylbenzenesulfonate
CID 23719371
(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 158624567
2-[[2-sulfonato-6-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonate
CID 158343158
sulfanium;bis(2-(trifluoromethyl)benzenesulfonate);tris(4-methoxyphenyl)sulfanium
CID 157351843
diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22339024
bis(4-tert-butylphenyl)-(4-hydroxyphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 87574721
N-benzhydryl-2-(trifluoromethyl)benzenesulfonamide
CID 2568637
1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174560871
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
triphenyl-[2-(trifluoromethyl)phenyl]-λ4-sulfane
CID 175593185
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836

Frequently Asked Questions

What is the IUPAC name of diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate (CID 22593435) is diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccccc1C(F)(F)F.c1ccc([SH+]c2ccccc2)cc1.
What is the InChIKey of diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is WOAFHQRGZNGTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C7H5F3O3S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-10H;1-4H,(H,11,12,13).
What are the key properties of diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate?
diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 412.45 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22593435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).