sodium 2-methylsulfonylethanesulfinate

C3H7NaO4S2 — CID 130538115

IUPACsodium 2-methylsulfonylethanesulfinate
SMILESCS(=O)(=O)CCS(=O)[O-].[Na+]
InChIInChI=1S/C3H8O4S2.Na/c1-9(6,7)3-2-8(4)5;/h2-3H2,1H3,(H,4,5);/q;+1/p-1
InChIKeyXULGUCLEVCTFLJ-UHFFFAOYSA-M
MW194.21 g/mol
LogP-4.09
Rot. Bonds3

About sodium 2-methylsulfonylethanesulfinate

sodium 2-methylsulfonylethanesulfinate (PubChem CID 130538115) has the molecular formula C3H7NaO4S2 and a molecular weight of 194.21 g/mol. Its IUPAC name is sodium 2-methylsulfonylethanesulfinate.

Molecular Properties

Compound Namesodium 2-methylsulfonylethanesulfinate
PubChem CID130538115
Molecular FormulaC3H7NaO4S2
Molecular Weight194.21 g/mol
Exact Mass193.97
IUPAC Namesodium 2-methylsulfonylethanesulfinate
SMILESCS(=O)(=O)CCS(=O)[O-].[Na+]
InChIInChI=1S/C3H8O4S2.Na/c1-9(6,7)3-2-8(4)5;/h2-3H2,1H3,(H,4,5);/q;+1/p-1
InChIKeyXULGUCLEVCTFLJ-UHFFFAOYSA-M
XLogP-4.09
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-4.09
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 2-methylsulfonylethanesulfinate?
The IUPAC name of sodium 2-methylsulfonylethanesulfinate (CID 130538115) is sodium 2-methylsulfonylethanesulfinate.
What is the SMILES notation for sodium 2-methylsulfonylethanesulfinate?
The canonical SMILES for sodium 2-methylsulfonylethanesulfinate is CS(=O)(=O)CCS(=O)[O-].[Na+].
What is the InChIKey of sodium 2-methylsulfonylethanesulfinate?
The InChIKey is XULGUCLEVCTFLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8O4S2.Na/c1-9(6,7)3-2-8(4)5;/h2-3H2,1H3,(H,4,5);/q;+1/p-1.
What are the key properties of sodium 2-methylsulfonylethanesulfinate?
sodium 2-methylsulfonylethanesulfinate has a molecular weight of 194.21 g/mol, XLogP of -4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methylsulfonylethanesulfinate is sourced from PubChem (CID 130538115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).