sodium butane-1-sulfinate

C4H9NaO2S — CID 23563922

IUPACsodium butane-1-sulfinate
SMILESCCCCS(=O)[O-].[Na+]
InChIInChI=1S/C4H10O2S.Na/c1-2-3-4-7(5)6;/h2-4H2,1H3,(H,5,6);/q;+1/p-1
InChIKeyVTAJDQFLLQYMCM-UHFFFAOYSA-M
MW144.17 g/mol
LogP-2.33
Rot. Bonds3

About sodium butane-1-sulfinate

sodium butane-1-sulfinate (PubChem CID 23563922) has the molecular formula C4H9NaO2S and a molecular weight of 144.17 g/mol. Its IUPAC name is sodium butane-1-sulfinate.

Molecular Properties

Compound Namesodium butane-1-sulfinate
PubChem CID23563922
Molecular FormulaC4H9NaO2S
Molecular Weight144.17 g/mol
Exact Mass144.02
IUPAC Namesodium butane-1-sulfinate
SMILESCCCCS(=O)[O-].[Na+]
InChIInChI=1S/C4H10O2S.Na/c1-2-3-4-7(5)6;/h2-4H2,1H3,(H,5,6);/q;+1/p-1
InChIKeyVTAJDQFLLQYMCM-UHFFFAOYSA-M
XLogP-2.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium butane-1-sulfinate?
The IUPAC name of sodium butane-1-sulfinate (CID 23563922) is sodium butane-1-sulfinate.
What is the SMILES notation for sodium butane-1-sulfinate?
The canonical SMILES for sodium butane-1-sulfinate is CCCCS(=O)[O-].[Na+].
What is the InChIKey of sodium butane-1-sulfinate?
The InChIKey is VTAJDQFLLQYMCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O2S.Na/c1-2-3-4-7(5)6;/h2-4H2,1H3,(H,5,6);/q;+1/p-1.
What are the key properties of sodium butane-1-sulfinate?
sodium butane-1-sulfinate has a molecular weight of 144.17 g/mol, XLogP of -2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium butane-1-sulfinate is sourced from PubChem (CID 23563922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).