[3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate

C11H15N3O10S2 — CID 129192334

IUPAC[3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate
SMILESC=CS(=O)(=O)OCn1c(=O)n(COC)c(=O)n(COS(=O)(=O)C=C)c1=O
InChIInChI=1S/C11H15N3O10S2/c1-4-25(18,19)23-7-13-9(15)12(6-22-3)10(16)14(11(13)17)8-24-26(20,21)5-2/h4-5H,1-2,6-8H2,3H3
InChIKeyXAFXIWHOVAOPTN-UHFFFAOYSA-N
MW413.39 g/mol
LogP-2.33
Rot. Bonds10

About [3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate

[3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate (PubChem CID 129192334) has the molecular formula C11H15N3O10S2 and a molecular weight of 413.39 g/mol. Its IUPAC name is [3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate.

Molecular Properties

Compound Name[3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate
PubChem CID129192334
Molecular FormulaC11H15N3O10S2
Molecular Weight413.39 g/mol
Exact Mass413.02
IUPAC Name[3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate
SMILESC=CS(=O)(=O)OCn1c(=O)n(COC)c(=O)n(COS(=O)(=O)C=C)c1=O
InChIInChI=1S/C11H15N3O10S2/c1-4-25(18,19)23-7-13-9(15)12(6-22-3)10(16)14(11(13)17)8-24-26(20,21)5-2/h4-5H,1-2,6-8H2,3H3
InChIKeyXAFXIWHOVAOPTN-UHFFFAOYSA-N
XLogP-2.33
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate?
The IUPAC name of [3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate (CID 129192334) is [3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate.
What is the SMILES notation for [3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate?
The canonical SMILES for [3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate is C=CS(=O)(=O)OCn1c(=O)n(COC)c(=O)n(COS(=O)(=O)C=C)c1=O.
What is the InChIKey of [3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate?
The InChIKey is XAFXIWHOVAOPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O10S2/c1-4-25(18,19)23-7-13-9(15)12(6-22-3)10(16)14(11(13)17)8-24-26(20,21)5-2/h4-5H,1-2,6-8H2,3H3.
What are the key properties of [3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate?
[3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate has a molecular weight of 413.39 g/mol, XLogP of -2.33, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethenylsulfonyloxymethyl)-5-(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethenesulfonate is sourced from PubChem (CID 129192334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).