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

C8H13NaO5S — CID 131717193

IUPACsodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)[O-].C=COC(C)=O.[Na+]
InChIInChI=1S/C4H8O3S.C4H6O2.Na/c1-4(2)3-8(5,6)7;1-3-6-4(2)5;/h1,3H2,2H3,(H,5,6,7);3H,1H2,2H3;/q;;+1/p-1
InChIKeyCVSJGQHNCMJYMN-UHFFFAOYSA-M
MW244.24 g/mol
LogP-2.20
Rot. Bonds3

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

sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate (PubChem CID 131717193) has the molecular formula C8H13NaO5S and a molecular weight of 244.24 g/mol. Its IUPAC name is sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate
PubChem CID131717193
Molecular FormulaC8H13NaO5S
Molecular Weight244.24 g/mol
Exact Mass244.04
IUPAC Namesodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)[O-].C=COC(C)=O.[Na+]
InChIInChI=1S/C4H8O3S.C4H6O2.Na/c1-4(2)3-8(5,6)7;1-3-6-4(2)5;/h1,3H2,2H3,(H,5,6,7);3H,1H2,2H3;/q;;+1/p-1
InChIKeyCVSJGQHNCMJYMN-UHFFFAOYSA-M
XLogP-2.20
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-2.20
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 2-methylprop-2-ene-1-sulfonate
CID 23663624
sodium;ethene;ethenol;ethenyl acetate;prop-2-ene-1-sulfonate
CID 174897822
ethenyl acetate
CID 7904
ethenyl acetate;sulfurothioic O-acid
CID 174959909
ethanol;ethenyl acetate
CID 87099759
dichloromethane;ethenyl acetate
CID 86614662
ethene;ethenyl acetate;hydrofluoride
CID 158693082
ethenyl acetate;formic acid
CID 175608061
ethenyl acetate;methoxyethene
CID 18921270
CID 22321303
CID 22321303
carbonofluoridic acid;ethenyl acetate
CID 157176220
ethenyl acetate;oxalonitrile
CID 174923759

Frequently Asked Questions

What is the IUPAC name of sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate?
The IUPAC name of sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate (CID 131717193) is sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate.
What is the SMILES notation for sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate?
The canonical SMILES for sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate is C=C(C)CS(=O)(=O)[O-].C=COC(C)=O.[Na+].
What is the InChIKey of sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate?
The InChIKey is CVSJGQHNCMJYMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O3S.C4H6O2.Na/c1-4(2)3-8(5,6)7;1-3-6-4(2)5;/h1,3H2,2H3,(H,5,6,7);3H,1H2,2H3;/q;;+1/p-1.
What are the key properties of sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate?
sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate has a molecular weight of 244.24 g/mol, XLogP of -2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethenyl acetate;2-methylprop-2-ene-1-sulfonate is sourced from PubChem (CID 131717193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).