dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate

C24H31F3O6S3 — CID 158292135

IUPACdibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate
SMILESCS(=O)(=O)OCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C20H25S.C4H7F3O6S2/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;1-14(8,9)13-2-3(5)4(6,7)15(10,11)12/h1-2,4-7,10-13,20H,3,8-9,14-17H2;3H,2H2,1H3,(H,10,11,12)/q+1;/p-1
InChIKeyGLMDPPYUIBBTNO-UHFFFAOYSA-M
MW568.70 g/mol
LogP4.78
Rot. Bonds10

About dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate

dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate (PubChem CID 158292135) has the molecular formula C24H31F3O6S3 and a molecular weight of 568.70 g/mol. Its IUPAC name is dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate.

Molecular Properties

Compound Namedibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate
PubChem CID158292135
Molecular FormulaC24H31F3O6S3
Molecular Weight568.70 g/mol
Exact Mass568.12
IUPAC Namedibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate
SMILESCS(=O)(=O)OCC(F)C(F)(F)S(=O)(=O)[O-].c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C20H25S.C4H7F3O6S2/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;1-14(8,9)13-2-3(5)4(6,7)15(10,11)12/h1-2,4-7,10-13,20H,3,8-9,14-17H2;3H,2H2,1H3,(H,10,11,12)/q+1;/p-1
InChIKeyGLMDPPYUIBBTNO-UHFFFAOYSA-M
XLogP4.78
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.78
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 dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate?
The IUPAC name of dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate (CID 158292135) is dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate.
What is the SMILES notation for dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate?
The canonical SMILES for dibenzyl(cyclohexyl)sulfanium;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)C2CCCCC2)cc1.
What is the InChIKey of dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate?
The InChIKey is GLMDPPYUIBBTNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25S.C4H7F3O6S2/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;1-14(8,9)13-2-3(5)4(6,7)15(10,11)12/h1-2,4-7,10-13,20H,3,8-9,14-17H2;3H,2H2,1H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate?
dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate has a molecular weight of 568.70 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-methylsulfonyloxypropane-1-sulfonate is sourced from PubChem (CID 158292135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).