tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate

C25H27F3O6S3 — CID 159166060

IUPACtribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate
SMILESCS(=O)(=O)OCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc(C[S+](Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H21S.C4H7F3O6S2/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;1-14(8,9)13-2-3(5)4(6,7)15(10,11)12/h1-15H,16-18H2;3H,2H2,1H3,(H,10,11,12)/q+1;/p-1
InChIKeyKLBWYBAKWWNIRA-UHFFFAOYSA-M
MW576.68 g/mol
LogP4.64
Rot. Bonds11

About tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate

tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate (PubChem CID 159166060) has the molecular formula C25H27F3O6S3 and a molecular weight of 576.68 g/mol. Its IUPAC name is tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate.

Molecular Properties

Compound Nametribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate
PubChem CID159166060
Molecular FormulaC25H27F3O6S3
Molecular Weight576.68 g/mol
Exact Mass576.09
IUPAC Nametribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate
SMILESCS(=O)(=O)OCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc(C[S+](Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H21S.C4H7F3O6S2/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;1-14(8,9)13-2-3(5)4(6,7)15(10,11)12/h1-15H,16-18H2;3H,2H2,1H3,(H,10,11,12)/q+1;/p-1
InChIKeyKLBWYBAKWWNIRA-UHFFFAOYSA-M
XLogP4.64
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate?
The IUPAC name of tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate (CID 159166060) is tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate.
What is the SMILES notation for tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate?
The canonical SMILES for tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate is CS(=O)(=O)OCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc(C[S+](Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate?
The InChIKey is KLBWYBAKWWNIRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C4H7F3O6S2/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;1-14(8,9)13-2-3(5)4(6,7)15(10,11)12/h1-15H,16-18H2;3H,2H2,1H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate?
tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate has a molecular weight of 576.68 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzylsulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate is sourced from PubChem (CID 159166060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).