sodium prop-2-ene-1-sulfinate

C3H5NaO2S — CID 20589136

IUPACsodium prop-2-ene-1-sulfinate
SMILESC=CCS(=O)[O-].[Na+]
InChIInChI=1S/C3H6O2S.Na/c1-2-3-6(4)5;/h2H,1,3H2,(H,4,5);/q;+1/p-1
InChIKeyYEWHYKOQJJHRFI-UHFFFAOYSA-M
MW128.13 g/mol
LogP-2.94
Rot. Bonds2

About sodium prop-2-ene-1-sulfinate

sodium prop-2-ene-1-sulfinate (PubChem CID 20589136) has the molecular formula C3H5NaO2S and a molecular weight of 128.13 g/mol. Its IUPAC name is sodium prop-2-ene-1-sulfinate.

Molecular Properties

Compound Namesodium prop-2-ene-1-sulfinate
PubChem CID20589136
Molecular FormulaC3H5NaO2S
Molecular Weight128.13 g/mol
Exact Mass127.99
IUPAC Namesodium prop-2-ene-1-sulfinate
SMILESC=CCS(=O)[O-].[Na+]
InChIInChI=1S/C3H6O2S.Na/c1-2-3-6(4)5;/h2H,1,3H2,(H,4,5);/q;+1/p-1
InChIKeyYEWHYKOQJJHRFI-UHFFFAOYSA-M
XLogP-2.94
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-2.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium prop-2-ene-1-sulfinate?
The IUPAC name of sodium prop-2-ene-1-sulfinate (CID 20589136) is sodium prop-2-ene-1-sulfinate.
What is the SMILES notation for sodium prop-2-ene-1-sulfinate?
The canonical SMILES for sodium prop-2-ene-1-sulfinate is C=CCS(=O)[O-].[Na+].
What is the InChIKey of sodium prop-2-ene-1-sulfinate?
The InChIKey is YEWHYKOQJJHRFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O2S.Na/c1-2-3-6(4)5;/h2H,1,3H2,(H,4,5);/q;+1/p-1.
What are the key properties of sodium prop-2-ene-1-sulfinate?
sodium prop-2-ene-1-sulfinate has a molecular weight of 128.13 g/mol, XLogP of -2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium prop-2-ene-1-sulfinate is sourced from PubChem (CID 20589136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).