sodium but-3-ene-1-sulfinate

C4H7NaO2S — CID 114287219

IUPACsodium but-3-ene-1-sulfinate
SMILESC=CCCS(=O)[O-].[Na+]
InChIInChI=1S/C4H8O2S.Na/c1-2-3-4-7(5)6;/h2H,1,3-4H2,(H,5,6);/q;+1/p-1
InChIKeyKZBYHJIYOBPGLB-UHFFFAOYSA-M
MW142.15 g/mol
LogP-2.55
Rot. Bonds3

About sodium but-3-ene-1-sulfinate

sodium but-3-ene-1-sulfinate (PubChem CID 114287219) has the molecular formula C4H7NaO2S and a molecular weight of 142.15 g/mol. Its IUPAC name is sodium but-3-ene-1-sulfinate.

Molecular Properties

Compound Namesodium but-3-ene-1-sulfinate
PubChem CID114287219
Molecular FormulaC4H7NaO2S
Molecular Weight142.15 g/mol
Exact Mass142.01
IUPAC Namesodium but-3-ene-1-sulfinate
SMILESC=CCCS(=O)[O-].[Na+]
InChIInChI=1S/C4H8O2S.Na/c1-2-3-4-7(5)6;/h2H,1,3-4H2,(H,5,6);/q;+1/p-1
InChIKeyKZBYHJIYOBPGLB-UHFFFAOYSA-M
XLogP-2.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-2.55
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 but-3-ene-1-sulfinate?
The IUPAC name of sodium but-3-ene-1-sulfinate (CID 114287219) is sodium but-3-ene-1-sulfinate.
What is the SMILES notation for sodium but-3-ene-1-sulfinate?
The canonical SMILES for sodium but-3-ene-1-sulfinate is C=CCCS(=O)[O-].[Na+].
What is the InChIKey of sodium but-3-ene-1-sulfinate?
The InChIKey is KZBYHJIYOBPGLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O2S.Na/c1-2-3-4-7(5)6;/h2H,1,3-4H2,(H,5,6);/q;+1/p-1.
What are the key properties of sodium but-3-ene-1-sulfinate?
sodium but-3-ene-1-sulfinate has a molecular weight of 142.15 g/mol, XLogP of -2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium but-3-ene-1-sulfinate is sourced from PubChem (CID 114287219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).