sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate

C5H9NaO4S — CID 23698805

IUPACsodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate
SMILESCOC(=O)C(C)CS(=O)[O-].[Na+]
InChIInChI=1S/C5H10O4S.Na/c1-4(3-10(7)8)5(6)9-2;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyFYSJYIZBBVRTOF-UHFFFAOYSA-M
MW188.18 g/mol
LogP-3.32
Rot. Bonds3

About sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate

sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate (PubChem CID 23698805) has the molecular formula C5H9NaO4S and a molecular weight of 188.18 g/mol. Its IUPAC name is sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate.

Molecular Properties

Compound Namesodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate
PubChem CID23698805
Molecular FormulaC5H9NaO4S
Molecular Weight188.18 g/mol
Exact Mass188.01
IUPAC Namesodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate
SMILESCOC(=O)C(C)CS(=O)[O-].[Na+]
InChIInChI=1S/C5H10O4S.Na/c1-4(3-10(7)8)5(6)9-2;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1
InChIKeyFYSJYIZBBVRTOF-UHFFFAOYSA-M
XLogP-3.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-3.32
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-2-methyl-3-oxopropane-1-sulfinate?
The IUPAC name of sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate (CID 23698805) is sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate.
What is the SMILES notation for sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate?
The canonical SMILES for sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate is COC(=O)C(C)CS(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate?
The InChIKey is FYSJYIZBBVRTOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10O4S.Na/c1-4(3-10(7)8)5(6)9-2;/h4H,3H2,1-2H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate?
sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate has a molecular weight of 188.18 g/mol, XLogP of -3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate is sourced from PubChem (CID 23698805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).