sodium 1-oxoethanesulfinate

C2H3NaO3S — CID 23715671

IUPACsodium 1-oxoethanesulfinate
SMILESCC(=O)S(=O)[O-].[Na+]
InChIInChI=1S/C2H4O3S.Na/c1-2(3)6(4)5;/h1H3,(H,4,5);/q;+1/p-1
InChIKeyILQMJPJBSCKHKX-UHFFFAOYSA-M
MW130.10 g/mol
LogP-3.58
Rot. Bonds

About sodium 1-oxoethanesulfinate

sodium 1-oxoethanesulfinate (PubChem CID 23715671) has the molecular formula C2H3NaO3S and a molecular weight of 130.10 g/mol. Its IUPAC name is sodium 1-oxoethanesulfinate.

Molecular Properties

Compound Namesodium 1-oxoethanesulfinate
PubChem CID23715671
Molecular FormulaC2H3NaO3S
Molecular Weight130.10 g/mol
Exact Mass129.97
IUPAC Namesodium 1-oxoethanesulfinate
SMILESCC(=O)S(=O)[O-].[Na+]
InChIInChI=1S/C2H4O3S.Na/c1-2(3)6(4)5;/h1H3,(H,4,5);/q;+1/p-1
InChIKeyILQMJPJBSCKHKX-UHFFFAOYSA-M
XLogP-3.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-3.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;propan-2-one;sulfite
CID 22596868
sodium;methylsulfinylmethane;propan-2-one;acetate
CID 161163635
potassium;acetic acid;hydrogen sulfite
CID 174668160
nonasodium;nonaacetate
CID 173443222
1-oxoethanesulfinamide
CID 154078299
disodium;sulfite
CID 516934
copper;methylsulfinylmethane;diacetate
CID 163906451
sodium;azane;hydrogen sulfite
CID 173222991
CID 162187212
CID 162187212
sodium;acetate;trihydrofluoride
CID 172761892
sodium;acetate;trihydrate
CID 23665404
CID 172834092
CID 172834092

Frequently Asked Questions

What is the IUPAC name of sodium 1-oxoethanesulfinate?
The IUPAC name of sodium 1-oxoethanesulfinate (CID 23715671) is sodium 1-oxoethanesulfinate.
What is the SMILES notation for sodium 1-oxoethanesulfinate?
The canonical SMILES for sodium 1-oxoethanesulfinate is CC(=O)S(=O)[O-].[Na+].
What is the InChIKey of sodium 1-oxoethanesulfinate?
The InChIKey is ILQMJPJBSCKHKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4O3S.Na/c1-2(3)6(4)5;/h1H3,(H,4,5);/q;+1/p-1.
What are the key properties of sodium 1-oxoethanesulfinate?
sodium 1-oxoethanesulfinate has a molecular weight of 130.10 g/mol, XLogP of -3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-oxoethanesulfinate is sourced from PubChem (CID 23715671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).