sodium;ethanesulfonate;hydrate

C2H7NaO4S — CID 23680479

IUPACsodium;ethanesulfonate;hydrate
SMILESCCS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C2H6O3S.Na.H2O/c1-2-6(3,4)5;;/h2H2,1H3,(H,3,4,5);;1H2/q;+1;/p-1
InChIKeyZWDIDBOOWLDXON-UHFFFAOYSA-M
MW150.13 g/mol
LogP-4.27
Rot. Bonds1

About sodium;ethanesulfonate;hydrate

sodium;ethanesulfonate;hydrate (PubChem CID 23680479) has the molecular formula C2H7NaO4S and a molecular weight of 150.13 g/mol. Its IUPAC name is sodium;ethanesulfonate;hydrate.

Molecular Properties

Compound Namesodium;ethanesulfonate;hydrate
PubChem CID23680479
Molecular FormulaC2H7NaO4S
Molecular Weight150.13 g/mol
Exact Mass150.00
IUPAC Namesodium;ethanesulfonate;hydrate
SMILESCCS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C2H6O3S.Na.H2O/c1-2-6(3,4)5;;/h2H2,1H3,(H,3,4,5);;1H2/q;+1;/p-1
InChIKeyZWDIDBOOWLDXON-UHFFFAOYSA-M
XLogP-4.27
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 5-4.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;ethanesulfonate;hydrate?
The IUPAC name of sodium;ethanesulfonate;hydrate (CID 23680479) is sodium;ethanesulfonate;hydrate.
What is the SMILES notation for sodium;ethanesulfonate;hydrate?
The canonical SMILES for sodium;ethanesulfonate;hydrate is CCS(=O)(=O)[O-].O.[Na+].
What is the InChIKey of sodium;ethanesulfonate;hydrate?
The InChIKey is ZWDIDBOOWLDXON-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O3S.Na.H2O/c1-2-6(3,4)5;;/h2H2,1H3,(H,3,4,5);;1H2/q;+1;/p-1.
What are the key properties of sodium;ethanesulfonate;hydrate?
sodium;ethanesulfonate;hydrate has a molecular weight of 150.13 g/mol, XLogP of -4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethanesulfonate;hydrate is sourced from PubChem (CID 23680479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).