sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane

C4H5NaO5S2 — CID 101028871

IUPACsodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane
SMILESC=COC(=O)CSS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6O5S2.Na/c1-2-9-4(5)3-10-11(6,7)8;/h2H,1,3H2,(H,6,7,8);/q;+1/p-1
InChIKeyDSJNFQHJYVWEQI-UHFFFAOYSA-M
MW220.20 g/mol
LogP-3.13
Rot. Bonds4

About sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane

sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane (PubChem CID 101028871) has the molecular formula C4H5NaO5S2 and a molecular weight of 220.20 g/mol. Its IUPAC name is sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane.

Molecular Properties

Compound Namesodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane
PubChem CID101028871
Molecular FormulaC4H5NaO5S2
Molecular Weight220.20 g/mol
Exact Mass219.95
IUPAC Namesodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane
SMILESC=COC(=O)CSS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6O5S2.Na/c1-2-9-4(5)3-10-11(6,7)8;/h2H,1,3H2,(H,6,7,8);/q;+1/p-1
InChIKeyDSJNFQHJYVWEQI-UHFFFAOYSA-M
XLogP-3.13
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 5-3.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane?
The IUPAC name of sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane (CID 101028871) is sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane.
What is the SMILES notation for sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane?
The canonical SMILES for sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane is C=COC(=O)CSS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane?
The InChIKey is DSJNFQHJYVWEQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O5S2.Na/c1-2-9-4(5)3-10-11(6,7)8;/h2H,1,3H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane?
sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane has a molecular weight of 220.20 g/mol, XLogP of -3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethenoxy-1-oxo-2-sulfonatosulfanylethane is sourced from PubChem (CID 101028871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).