sodium propane-2-sulfinate

C3H7NaO2S — CID 23685748

IUPACsodium propane-2-sulfinate
SMILESCC(C)S(=O)[O-].[Na+]
InChIInChI=1S/C3H8O2S.Na/c1-3(2)6(4)5;/h3H,1-2H3,(H,4,5);/q;+1/p-1
InChIKeyNJOHNUOJMKNMLA-UHFFFAOYSA-M
MW130.14 g/mol
LogP-2.72
Rot. Bonds1

About sodium propane-2-sulfinate

sodium propane-2-sulfinate (PubChem CID 23685748) has the molecular formula C3H7NaO2S and a molecular weight of 130.14 g/mol. Its IUPAC name is sodium propane-2-sulfinate.

Molecular Properties

Compound Namesodium propane-2-sulfinate
PubChem CID23685748
Molecular FormulaC3H7NaO2S
Molecular Weight130.14 g/mol
Exact Mass130.01
IUPAC Namesodium propane-2-sulfinate
SMILESCC(C)S(=O)[O-].[Na+]
InChIInChI=1S/C3H8O2S.Na/c1-3(2)6(4)5;/h3H,1-2H3,(H,4,5);/q;+1/p-1
InChIKeyNJOHNUOJMKNMLA-UHFFFAOYSA-M
XLogP-2.72
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-2.72
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 propane-2-sulfinate?
The IUPAC name of sodium propane-2-sulfinate (CID 23685748) is sodium propane-2-sulfinate.
What is the SMILES notation for sodium propane-2-sulfinate?
The canonical SMILES for sodium propane-2-sulfinate is CC(C)S(=O)[O-].[Na+].
What is the InChIKey of sodium propane-2-sulfinate?
The InChIKey is NJOHNUOJMKNMLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O2S.Na/c1-3(2)6(4)5;/h3H,1-2H3,(H,4,5);/q;+1/p-1.
What are the key properties of sodium propane-2-sulfinate?
sodium propane-2-sulfinate has a molecular weight of 130.14 g/mol, XLogP of -2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium propane-2-sulfinate is sourced from PubChem (CID 23685748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).