sodium;propan-2-one;sulfite

C3H6NaO4S- — CID 22596868

IUPACsodium;propan-2-one;sulfite
SMILESCC(C)=O.O=S([O-])[O-].[Na+]
InChIInChI=1S/C3H6O.Na.H2O3S/c1-3(2)4;;1-4(2)3/h1-2H3;;(H2,1,2,3)/q;+1;/p-2
InChIKeyAIWXQURDQHMMDO-UHFFFAOYSA-L
MW161.13 g/mol
LogP-3.40
Rot. Bonds

About sodium;propan-2-one;sulfite

sodium;propan-2-one;sulfite (PubChem CID 22596868) has the molecular formula C3H6NaO4S- and a molecular weight of 161.13 g/mol. Its IUPAC name is sodium;propan-2-one;sulfite.

Molecular Properties

Compound Namesodium;propan-2-one;sulfite
PubChem CID22596868
Molecular FormulaC3H6NaO4S-
Molecular Weight161.13 g/mol
Exact Mass160.99
IUPAC Namesodium;propan-2-one;sulfite
SMILESCC(C)=O.O=S([O-])[O-].[Na+]
InChIInChI=1S/C3H6O.Na.H2O3S/c1-3(2)4;;1-4(2)3/h1-2H3;;(H2,1,2,3)/q;+1;/p-2
InChIKeyAIWXQURDQHMMDO-UHFFFAOYSA-L
XLogP-3.40
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 5-3.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium;propan-2-one;sulfite?
The IUPAC name of sodium;propan-2-one;sulfite (CID 22596868) is sodium;propan-2-one;sulfite.
What is the SMILES notation for sodium;propan-2-one;sulfite?
The canonical SMILES for sodium;propan-2-one;sulfite is CC(C)=O.O=S([O-])[O-].[Na+].
What is the InChIKey of sodium;propan-2-one;sulfite?
The InChIKey is AIWXQURDQHMMDO-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H6O.Na.H2O3S/c1-3(2)4;;1-4(2)3/h1-2H3;;(H2,1,2,3)/q;+1;/p-2.
What are the key properties of sodium;propan-2-one;sulfite?
sodium;propan-2-one;sulfite has a molecular weight of 161.13 g/mol, XLogP of -3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;propan-2-one;sulfite is sourced from PubChem (CID 22596868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).