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

C22H27F3O5S2 — CID 159634087

IUPACdibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)CO.c1ccc(C[S+](Cc2ccccc2)C2CCCOC2)cc1
InChIInChI=1S/C19H23OS.C3H5F3O4S/c1-3-8-17(9-4-1)15-21(19-12-7-13-20-14-19)16-18-10-5-2-6-11-18;4-2(1-7)3(5,6)11(8,9)10/h1-6,8-11,19H,7,12-16H2;2,7H,1H2,(H,8,9,10)/q+1;/p-1
InChIKeyMPMYVKALARJWNV-UHFFFAOYSA-M
MW492.58 g/mol
LogP3.64
Rot. Bonds8

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

dibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate (PubChem CID 159634087) has the molecular formula C22H27F3O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is dibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namedibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate
PubChem CID159634087
Molecular FormulaC22H27F3O5S2
Molecular Weight492.58 g/mol
Exact Mass492.13
IUPAC Namedibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)CO.c1ccc(C[S+](Cc2ccccc2)C2CCCOC2)cc1
InChIInChI=1S/C19H23OS.C3H5F3O4S/c1-3-8-17(9-4-1)15-21(19-12-7-13-20-14-19)16-18-10-5-2-6-11-18;4-2(1-7)3(5,6)11(8,9)10/h1-6,8-11,19H,7,12-16H2;2,7H,1H2,(H,8,9,10)/q+1;/p-1
InChIKeyMPMYVKALARJWNV-UHFFFAOYSA-M
XLogP3.64
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
The IUPAC name of dibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate (CID 159634087) is dibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate.
What is the SMILES notation for dibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
The canonical SMILES for dibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)CO.c1ccc(C[S+](Cc2ccccc2)C2CCCOC2)cc1.
What is the InChIKey of dibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
The InChIKey is MPMYVKALARJWNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23OS.C3H5F3O4S/c1-3-8-17(9-4-1)15-21(19-12-7-13-20-14-19)16-18-10-5-2-6-11-18;4-2(1-7)3(5,6)11(8,9)10/h1-6,8-11,19H,7,12-16H2;2,7H,1H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of dibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate?
dibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate has a molecular weight of 492.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(oxan-3-yl)sulfanium;1,1,2-trifluoro-3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 159634087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).