sodium;ethenyl acetate;prop-2-ene-1-sulfonate

C7H11NaO5S — CID 86733457

IUPACsodium;ethenyl acetate;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].C=COC(C)=O.[Na+]
InChIInChI=1S/C4H6O2.C3H6O3S.Na/c1-3-6-4(2)5;1-2-3-7(4,5)6;/h3H,1H2,2H3;2H,1,3H2,(H,4,5,6);/q;;+1/p-1
InChIKeyOWDDSORZZOENNE-UHFFFAOYSA-M
MW230.22 g/mol
LogP-2.59
Rot. Bonds3

About sodium;ethenyl acetate;prop-2-ene-1-sulfonate

sodium;ethenyl acetate;prop-2-ene-1-sulfonate (PubChem CID 86733457) has the molecular formula C7H11NaO5S and a molecular weight of 230.22 g/mol. Its IUPAC name is sodium;ethenyl acetate;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium;ethenyl acetate;prop-2-ene-1-sulfonate
PubChem CID86733457
Molecular FormulaC7H11NaO5S
Molecular Weight230.22 g/mol
Exact Mass230.02
IUPAC Namesodium;ethenyl acetate;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].C=COC(C)=O.[Na+]
InChIInChI=1S/C4H6O2.C3H6O3S.Na/c1-3-6-4(2)5;1-2-3-7(4,5)6;/h3H,1H2,2H3;2H,1,3H2,(H,4,5,6);/q;;+1/p-1
InChIKeyOWDDSORZZOENNE-UHFFFAOYSA-M
XLogP-2.59
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-2.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sodium;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate
CID 44149997
Ethyl 2-prop-2-enylsulfonylacetate
CID 14648347
Sodium 1-oxo-1-prop-2-enoxypropane-2-sulfonate
CID 20668178
4-Acetyloxybut-3-ene-1-sulfonic acid
CID 57066833
Prop-2-enylsulfonyl acetate
CID 87057829
Prop-2-enylsulfonyl ethaneperoxoate
CID 87174214
Sodium 2-ethenoxy-2-oxoethanesulfonate
CID 88838700
Methyl 2-ethenoxysulfonylacetate
CID 90310107
Methyl 2-prop-2-enoxysulfonylacetate
CID 90310121
Ethyl 2-prop-2-enoxysulfonylacetate
CID 90310135
Prop-2-enyl 2-methoxysulfonylacetate
CID 90310137
Vinyl acetate sodium ethylenesulfonate
CID 131710246

Frequently Asked Questions

What is the IUPAC name of sodium;ethenyl acetate;prop-2-ene-1-sulfonate?
The IUPAC name of sodium;ethenyl acetate;prop-2-ene-1-sulfonate (CID 86733457) is sodium;ethenyl acetate;prop-2-ene-1-sulfonate.
What is the SMILES notation for sodium;ethenyl acetate;prop-2-ene-1-sulfonate?
The canonical SMILES for sodium;ethenyl acetate;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].C=COC(C)=O.[Na+].
What is the InChIKey of sodium;ethenyl acetate;prop-2-ene-1-sulfonate?
The InChIKey is OWDDSORZZOENNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2.C3H6O3S.Na/c1-3-6-4(2)5;1-2-3-7(4,5)6;/h3H,1H2,2H3;2H,1,3H2,(H,4,5,6);/q;;+1/p-1.
What are the key properties of sodium;ethenyl acetate;prop-2-ene-1-sulfonate?
sodium;ethenyl acetate;prop-2-ene-1-sulfonate has a molecular weight of 230.22 g/mol, XLogP of -2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethenyl acetate;prop-2-ene-1-sulfonate is sourced from PubChem (CID 86733457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).