sodium;ethenesulfonate;ethenyl acetate

C6H9NaO5S — CID 131710246

IUPACsodium;ethenesulfonate;ethenyl acetate
SMILESC=COC(C)=O.C=CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6O2.C2H4O3S.Na/c1-3-6-4(2)5;1-2-6(3,4)5;/h3H,1H2,2H3;2H,1H2,(H,3,4,5);/q;;+1/p-1
InChIKeyJTZMMQJDTOOCQP-UHFFFAOYSA-M
MW216.19 g/mol
LogP-2.63
Rot. Bonds2

About sodium;ethenesulfonate;ethenyl acetate

sodium;ethenesulfonate;ethenyl acetate (PubChem CID 131710246) has the molecular formula C6H9NaO5S and a molecular weight of 216.19 g/mol. Its IUPAC name is sodium;ethenesulfonate;ethenyl acetate.

Molecular Properties

Compound Namesodium;ethenesulfonate;ethenyl acetate
PubChem CID131710246
Molecular FormulaC6H9NaO5S
Molecular Weight216.19 g/mol
Exact Mass216.01
IUPAC Namesodium;ethenesulfonate;ethenyl acetate
SMILESC=COC(C)=O.C=CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6O2.C2H4O3S.Na/c1-3-6-4(2)5;1-2-6(3,4)5;/h3H,1H2,2H3;2H,1H2,(H,3,4,5);/q;;+1/p-1
InChIKeyJTZMMQJDTOOCQP-UHFFFAOYSA-M
XLogP-2.63
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-2.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Ethenesulfonic acid;ethenyl acetate
CID 20239941
2-Ethenoxy-2-oxoethanesulfonate
CID 59148753
Vinyl acetate sodium allylsulfonate
CID 86733457
CID 88838699
CID 88838699
Sodium 2-ethenoxy-2-oxoethanesulfonate
CID 88838700
Methyl 2-ethenoxysulfonylacetate
CID 90310107
2-Propanoyloxyethenesulfonic acid
CID 123203448
Ethenyl acetate;2-hydroxyethanesulfonic acid
CID 155352136
Ethenyl acetate;propane-1-sulfonic acid
CID 158436375
Sodium;ethenesulfonate;ethenyl propanoate
CID 158909317
Ethenyl acetate;methanesulfonic acid
CID 161841885
Ethanesulfonic acid;ethenyl acetate
CID 162235632

Frequently Asked Questions

What is the IUPAC name of sodium;ethenesulfonate;ethenyl acetate?
The IUPAC name of sodium;ethenesulfonate;ethenyl acetate (CID 131710246) is sodium;ethenesulfonate;ethenyl acetate.
What is the SMILES notation for sodium;ethenesulfonate;ethenyl acetate?
The canonical SMILES for sodium;ethenesulfonate;ethenyl acetate is C=COC(C)=O.C=CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;ethenesulfonate;ethenyl acetate?
The InChIKey is JTZMMQJDTOOCQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2.C2H4O3S.Na/c1-3-6-4(2)5;1-2-6(3,4)5;/h3H,1H2,2H3;2H,1H2,(H,3,4,5);/q;;+1/p-1.
What are the key properties of sodium;ethenesulfonate;ethenyl acetate?
sodium;ethenesulfonate;ethenyl acetate has a molecular weight of 216.19 g/mol, XLogP of -2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethenesulfonate;ethenyl acetate is sourced from PubChem (CID 131710246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).