2-dimethoxyphosphorylethyl ethenesulfonate

C6H13O6PS — CID 21396800

IUPAC2-dimethoxyphosphorylethyl ethenesulfonate
SMILESC=CS(=O)(=O)OCCP(=O)(OC)OC
InChIInChI=1S/C6H13O6PS/c1-4-14(8,9)12-5-6-13(7,10-2)11-3/h4H,1,5-6H2,2-3H3
InChIKeyWHZZQOPCLSJDSA-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.96
Rot. Bonds7

About 2-dimethoxyphosphorylethyl ethenesulfonate

2-dimethoxyphosphorylethyl ethenesulfonate (PubChem CID 21396800) has the molecular formula C6H13O6PS and a molecular weight of 244.20 g/mol. Its IUPAC name is 2-dimethoxyphosphorylethyl ethenesulfonate.

Molecular Properties

Compound Name2-dimethoxyphosphorylethyl ethenesulfonate
PubChem CID21396800
Molecular FormulaC6H13O6PS
Molecular Weight244.20 g/mol
Exact Mass244.02
IUPAC Name2-dimethoxyphosphorylethyl ethenesulfonate
SMILESC=CS(=O)(=O)OCCP(=O)(OC)OC
InChIInChI=1S/C6H13O6PS/c1-4-14(8,9)12-5-6-13(7,10-2)11-3/h4H,1,5-6H2,2-3H3
InChIKeyWHZZQOPCLSJDSA-UHFFFAOYSA-N
XLogP0.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphorylethyl ethenesulfonate?
The IUPAC name of 2-dimethoxyphosphorylethyl ethenesulfonate (CID 21396800) is 2-dimethoxyphosphorylethyl ethenesulfonate.
What is the SMILES notation for 2-dimethoxyphosphorylethyl ethenesulfonate?
The canonical SMILES for 2-dimethoxyphosphorylethyl ethenesulfonate is C=CS(=O)(=O)OCCP(=O)(OC)OC.
What is the InChIKey of 2-dimethoxyphosphorylethyl ethenesulfonate?
The InChIKey is WHZZQOPCLSJDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O6PS/c1-4-14(8,9)12-5-6-13(7,10-2)11-3/h4H,1,5-6H2,2-3H3.
What are the key properties of 2-dimethoxyphosphorylethyl ethenesulfonate?
2-dimethoxyphosphorylethyl ethenesulfonate has a molecular weight of 244.20 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphorylethyl ethenesulfonate is sourced from PubChem (CID 21396800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).