dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate

C17H21BF4O2S — CID 134928597

IUPACdibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate
SMILESCOC(OC)[S+](Cc1ccccc1)Cc1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C17H21O2S.BF4/c1-18-17(19-2)20(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17H,13-14H2,1-2H3;/q+1;-1
InChIKeyIQUKEVVCDGQOPS-UHFFFAOYSA-N
MW376.22 g/mol
LogP4.88
Rot. Bonds7

About dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate

dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate (PubChem CID 134928597) has the molecular formula C17H21BF4O2S and a molecular weight of 376.22 g/mol. Its IUPAC name is dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate.

Molecular Properties

Compound Namedibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate
PubChem CID134928597
Molecular FormulaC17H21BF4O2S
Molecular Weight376.22 g/mol
Exact Mass376.13
IUPAC Namedibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate
SMILESCOC(OC)[S+](Cc1ccccc1)Cc1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C17H21O2S.BF4/c1-18-17(19-2)20(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17H,13-14H2,1-2H3;/q+1;-1
InChIKeyIQUKEVVCDGQOPS-UHFFFAOYSA-N
XLogP4.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 19795276
[methoxy-[methoxy(phenylmethoxy)methoxy]methoxy]methylbenzene
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triphenyl(1-phenylpropan-2-yloxy)phosphanium tetrafluoroborate
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benzylbenzene;methoxymethane
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CID 172801156
CID 172801156
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Frequently Asked Questions

What is the IUPAC name of dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate?
The IUPAC name of dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate (CID 134928597) is dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate.
What is the SMILES notation for dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate?
The canonical SMILES for dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate is COC(OC)[S+](Cc1ccccc1)Cc1ccccc1.F[B-](F)(F)F.
What is the InChIKey of dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate?
The InChIKey is IQUKEVVCDGQOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O2S.BF4/c1-18-17(19-2)20(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;2-1(3,4)5/h3-12,17H,13-14H2,1-2H3;/q+1;-1.
What are the key properties of dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate?
dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate has a molecular weight of 376.22 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl(dimethoxymethyl)sulfanium tetrafluoroborate is sourced from PubChem (CID 134928597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).