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

C23H29F3O4S2 — CID 159394691

IUPACdibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)CO.c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C20H25S.C3H5F3O4S/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;4-2(1-7)3(5,6)11(8,9)10/h1-2,4-7,10-13,20H,3,8-9,14-17H2;2,7H,1H2,(H,8,9,10)/q+1;/p-1
InChIKeyLMOHGYZHMPJCDN-UHFFFAOYSA-M
MW490.61 g/mol
LogP4.79
Rot. Bonds8

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

dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate (PubChem CID 159394691) has the molecular formula C23H29F3O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namedibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate
PubChem CID159394691
Molecular FormulaC23H29F3O4S2
Molecular Weight490.61 g/mol
Exact Mass490.15
IUPAC Namedibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)CO.c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C20H25S.C3H5F3O4S/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;4-2(1-7)3(5,6)11(8,9)10/h1-2,4-7,10-13,20H,3,8-9,14-17H2;2,7H,1H2,(H,8,9,10)/q+1;/p-1
InChIKeyLMOHGYZHMPJCDN-UHFFFAOYSA-M
XLogP4.79
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-hydroxypropane-1-sulfonate?
The IUPAC name of dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate (CID 159394691) is dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate.
What is the SMILES notation for dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
The canonical SMILES for dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)CO.c1ccc(C[S+](Cc2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
The InChIKey is LMOHGYZHMPJCDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25S.C3H5F3O4S/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19;4-2(1-7)3(5,6)11(8,9)10/h1-2,4-7,10-13,20H,3,8-9,14-17H2;2,7H,1H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate has a molecular weight of 490.61 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(cyclohexyl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 159394691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).