sodium 3-methoxy-3-oxopropane-1-sulfinate

C4H7NaO4S — CID 23665669

IUPACsodium 3-methoxy-3-oxopropane-1-sulfinate
SMILESCOC(=O)CCS(=O)[O-].[Na+]
InChIInChI=1S/C4H8O4S.Na/c1-8-4(5)2-3-9(6)7;/h2-3H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyYICFALDKKMHFLT-UHFFFAOYSA-M
MW174.15 g/mol
LogP-3.57
Rot. Bonds3

About sodium 3-methoxy-3-oxopropane-1-sulfinate

sodium 3-methoxy-3-oxopropane-1-sulfinate (PubChem CID 23665669) has the molecular formula C4H7NaO4S and a molecular weight of 174.15 g/mol. Its IUPAC name is sodium 3-methoxy-3-oxopropane-1-sulfinate.

Molecular Properties

Compound Namesodium 3-methoxy-3-oxopropane-1-sulfinate
PubChem CID23665669
Molecular FormulaC4H7NaO4S
Molecular Weight174.15 g/mol
Exact Mass174.00
IUPAC Namesodium 3-methoxy-3-oxopropane-1-sulfinate
SMILESCOC(=O)CCS(=O)[O-].[Na+]
InChIInChI=1S/C4H8O4S.Na/c1-8-4(5)2-3-9(6)7;/h2-3H2,1H3,(H,6,7);/q;+1/p-1
InChIKeyYICFALDKKMHFLT-UHFFFAOYSA-M
XLogP-3.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-3.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methoxy-3-oxopropane-1-sulfinate?
The IUPAC name of sodium 3-methoxy-3-oxopropane-1-sulfinate (CID 23665669) is sodium 3-methoxy-3-oxopropane-1-sulfinate.
What is the SMILES notation for sodium 3-methoxy-3-oxopropane-1-sulfinate?
The canonical SMILES for sodium 3-methoxy-3-oxopropane-1-sulfinate is COC(=O)CCS(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methoxy-3-oxopropane-1-sulfinate?
The InChIKey is YICFALDKKMHFLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O4S.Na/c1-8-4(5)2-3-9(6)7;/h2-3H2,1H3,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 3-methoxy-3-oxopropane-1-sulfinate?
sodium 3-methoxy-3-oxopropane-1-sulfinate has a molecular weight of 174.15 g/mol, XLogP of -3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methoxy-3-oxopropane-1-sulfinate is sourced from PubChem (CID 23665669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).