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

C12H17N3O12S3 — CID 122591337

IUPAC[3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate
SMILESC=CS(=O)(=O)OCn1c(=O)n(COS(=O)(=O)C=C)c(=O)n(COS(=O)(=O)CC)c1=O
InChIInChI=1S/C12H17N3O12S3/c1-4-28(19,20)25-7-13-10(16)14(8-26-29(21,22)5-2)12(18)15(11(13)17)9-27-30(23,24)6-3/h4-5H,1-2,6-9H2,3H3
InChIKeyGVHMBUCZQGHHET-UHFFFAOYSA-N
MW491.48 g/mol
LogP-2.61
Rot. Bonds12

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

[3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate (PubChem CID 122591337) has the molecular formula C12H17N3O12S3 and a molecular weight of 491.48 g/mol. Its IUPAC name is [3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate.

Molecular Properties

Compound Name[3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate
PubChem CID122591337
Molecular FormulaC12H17N3O12S3
Molecular Weight491.48 g/mol
Exact Mass491.00
IUPAC Name[3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate
SMILESC=CS(=O)(=O)OCn1c(=O)n(COS(=O)(=O)C=C)c(=O)n(COS(=O)(=O)CC)c1=O
InChIInChI=1S/C12H17N3O12S3/c1-4-28(19,20)25-7-13-10(16)14(8-26-29(21,22)5-2)12(18)15(11(13)17)9-27-30(23,24)6-3/h4-5H,1-2,6-9H2,3H3
InChIKeyGVHMBUCZQGHHET-UHFFFAOYSA-N
XLogP-2.61
TPSA196.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 [3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate?
The IUPAC name of [3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate (CID 122591337) is [3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate.
What is the SMILES notation for [3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate?
The canonical SMILES for [3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate is C=CS(=O)(=O)OCn1c(=O)n(COS(=O)(=O)C=C)c(=O)n(COS(=O)(=O)CC)c1=O.
What is the InChIKey of [3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate?
The InChIKey is GVHMBUCZQGHHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O12S3/c1-4-28(19,20)25-7-13-10(16)14(8-26-29(21,22)5-2)12(18)15(11(13)17)9-27-30(23,24)6-3/h4-5H,1-2,6-9H2,3H3.
What are the key properties of [3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate?
[3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate has a molecular weight of 491.48 g/mol, XLogP of -2.61, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(ethenylsulfonyloxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl ethanesulfonate is sourced from PubChem (CID 122591337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).