sodium;ethenyl sulfite;2-methylidenebutanedioic acid

C7H9NaO7S — CID 121346754

IUPACsodium;ethenyl sulfite;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.C=COS(=O)[O-].[Na+]
InChIInChI=1S/C5H6O4.C2H4O3S.Na/c1-3(5(8)9)2-4(6)7;1-2-5-6(3)4;/h1-2H2,(H,6,7)(H,8,9);2H,1H2,(H,3,4);/q;;+1/p-1
InChIKeyCOUQTJSFYSDJKE-UHFFFAOYSA-M
MW260.20 g/mol
LogP-2.95
Rot. Bonds5

About sodium;ethenyl sulfite;2-methylidenebutanedioic acid

sodium;ethenyl sulfite;2-methylidenebutanedioic acid (PubChem CID 121346754) has the molecular formula C7H9NaO7S and a molecular weight of 260.20 g/mol. Its IUPAC name is sodium;ethenyl sulfite;2-methylidenebutanedioic acid.

Molecular Properties

Compound Namesodium;ethenyl sulfite;2-methylidenebutanedioic acid
PubChem CID121346754
Molecular FormulaC7H9NaO7S
Molecular Weight260.20 g/mol
Exact Mass260.00
IUPAC Namesodium;ethenyl sulfite;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.C=COS(=O)[O-].[Na+]
InChIInChI=1S/C5H6O4.C2H4O3S.Na/c1-3(5(8)9)2-4(6)7;1-2-5-6(3)4;/h1-2H2,(H,6,7)(H,8,9);2H,1H2,(H,3,4);/q;;+1/p-1
InChIKeyCOUQTJSFYSDJKE-UHFFFAOYSA-M
XLogP-2.95
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-2.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
ethene;ethenoxyethene;2-methylidenebutanedioic acid
CID 173139326
potassium;sodium;hydride;2-methylidenebutanedioic acid
CID 174838643
2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
azane;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 88746751
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
CID 87416560
1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954
acetylene;2-methylidenebutanedioic acid;urea
CID 157377951
2-methylidenebutanedioic acid;trimethylazanium;chloride
CID 157060052
1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile
CID 22662599

Frequently Asked Questions

What is the IUPAC name of sodium;ethenyl sulfite;2-methylidenebutanedioic acid?
The IUPAC name of sodium;ethenyl sulfite;2-methylidenebutanedioic acid (CID 121346754) is sodium;ethenyl sulfite;2-methylidenebutanedioic acid.
What is the SMILES notation for sodium;ethenyl sulfite;2-methylidenebutanedioic acid?
The canonical SMILES for sodium;ethenyl sulfite;2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.C=COS(=O)[O-].[Na+].
What is the InChIKey of sodium;ethenyl sulfite;2-methylidenebutanedioic acid?
The InChIKey is COUQTJSFYSDJKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6O4.C2H4O3S.Na/c1-3(5(8)9)2-4(6)7;1-2-5-6(3)4;/h1-2H2,(H,6,7)(H,8,9);2H,1H2,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;ethenyl sulfite;2-methylidenebutanedioic acid?
sodium;ethenyl sulfite;2-methylidenebutanedioic acid has a molecular weight of 260.20 g/mol, XLogP of -2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethenyl sulfite;2-methylidenebutanedioic acid is sourced from PubChem (CID 121346754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).