sodium ethanesulfonate

C2H5NaO3S — CID 4192170

IUPACsodium ethanesulfonate
SMILESCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H6O3S.Na/c1-2-6(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
InChIKeyKQFAFFYKLIBKDE-UHFFFAOYSA-M
MW132.12 g/mol
LogP-3.44
Rot. Bonds1

About sodium ethanesulfonate

sodium ethanesulfonate (PubChem CID 4192170) has the molecular formula C2H5NaO3S and a molecular weight of 132.12 g/mol. Its IUPAC name is sodium ethanesulfonate.

Molecular Properties

Compound Namesodium ethanesulfonate
PubChem CID4192170
Molecular FormulaC2H5NaO3S
Molecular Weight132.12 g/mol
Exact Mass131.99
IUPAC Namesodium ethanesulfonate
SMILESCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H6O3S.Na/c1-2-6(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1
InChIKeyKQFAFFYKLIBKDE-UHFFFAOYSA-M
XLogP-3.44
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-3.44
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?
The IUPAC name of sodium ethanesulfonate (CID 4192170) is sodium ethanesulfonate.
What is the SMILES notation for sodium ethanesulfonate?
The canonical SMILES for sodium ethanesulfonate is CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium ethanesulfonate?
The InChIKey is KQFAFFYKLIBKDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O3S.Na/c1-2-6(3,4)5;/h2H2,1H3,(H,3,4,5);/q;+1/p-1.
What are the key properties of sodium ethanesulfonate?
sodium ethanesulfonate has a molecular weight of 132.12 g/mol, XLogP of -3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium ethanesulfonate is sourced from PubChem (CID 4192170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).