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

C11H19NaO6S — CID 174897822

IUPACsodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate
SMILESC=C.C=CCS(=O)(=O)[O-].C=CO.C=COC(C)=O.[Na+]
InChIInChI=1S/C4H6O2.C3H6O3S.C2H4O.C2H4.Na/c1-3-6-4(2)5;1-2-3-7(4,5)6;1-2-3;1-2;/h3H,1H2,2H3;2H,1,3H2,(H,4,5,6);2-3H,1H2;1-2H2;/q;;;;+1/p-1
InChIKeyIBADIIKXIOZWCX-UHFFFAOYSA-M
MW302.32 g/mol
LogP-1.10
Rot. Bonds3

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

sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate (PubChem CID 174897822) has the molecular formula C11H19NaO6S and a molecular weight of 302.32 g/mol. Its IUPAC name is sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate
PubChem CID174897822
Molecular FormulaC11H19NaO6S
Molecular Weight302.32 g/mol
Exact Mass302.08
IUPAC Namesodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate
SMILESC=C.C=CCS(=O)(=O)[O-].C=CO.C=COC(C)=O.[Na+]
InChIInChI=1S/C4H6O2.C3H6O3S.C2H4O.C2H4.Na/c1-3-6-4(2)5;1-2-3-7(4,5)6;1-2-3;1-2;/h3H,1H2,2H3;2H,1,3H2,(H,4,5,6);2-3H,1H2;1-2H2;/q;;;;+1/p-1
InChIKeyIBADIIKXIOZWCX-UHFFFAOYSA-M
XLogP-1.10
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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;ethenyl acetate;2-methylprop-2-ene-1-sulfonate
CID 131717193
sodium;ethene;prop-2-ene-1-sulfonate
CID 174838535
ethene;ethenyl acetate;hydrofluoride
CID 158693082
ethenyl acetate
CID 7904
ethenyl acetate;formic acid
CID 175608061
ethenyl acetate;sulfurothioic O-acid
CID 174959909
ethanol;ethenyl acetate
CID 87099759
CID 22321303
CID 22321303
dichloromethane;ethenyl acetate
CID 86614662
ethenyl acetate;methoxyethene
CID 18921270
(Z)-but-2-enedioic acid;ethene;ethenyl acetate
CID 174897820
carbonofluoridic acid;ethenyl acetate
CID 157176220

Frequently Asked Questions

What is the IUPAC name of sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate?
The IUPAC name of sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate (CID 174897822) is sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate.
What is the SMILES notation for sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate?
The canonical SMILES for sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate is C=C.C=CCS(=O)(=O)[O-].C=CO.C=COC(C)=O.[Na+].
What is the InChIKey of sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate?
The InChIKey is IBADIIKXIOZWCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O2.C3H6O3S.C2H4O.C2H4.Na/c1-3-6-4(2)5;1-2-3-7(4,5)6;1-2-3;1-2;/h3H,1H2,2H3;2H,1,3H2,(H,4,5,6);2-3H,1H2;1-2H2;/q;;;;+1/p-1.
What are the key properties of sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate?
sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate has a molecular weight of 302.32 g/mol, XLogP of -1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate is sourced from PubChem (CID 174897822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).