sodium 1-hydroxyethanesulfonate

C2H5NaO4S — CID 23683752

IUPACsodium 1-hydroxyethanesulfonate
SMILESCC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H6O4S.Na/c1-2(3)7(4,5)6;/h2-3H,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyCZDZQGXAHZVGPL-UHFFFAOYSA-M
MW148.11 g/mol
LogP-4.13
Rot. Bonds1

About sodium 1-hydroxyethanesulfonate

sodium 1-hydroxyethanesulfonate (PubChem CID 23683752) has the molecular formula C2H5NaO4S and a molecular weight of 148.11 g/mol. Its IUPAC name is sodium 1-hydroxyethanesulfonate.

Molecular Properties

Compound Namesodium 1-hydroxyethanesulfonate
PubChem CID23683752
Molecular FormulaC2H5NaO4S
Molecular Weight148.11 g/mol
Exact Mass147.98
IUPAC Namesodium 1-hydroxyethanesulfonate
SMILESCC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H6O4S.Na/c1-2(3)7(4,5)6;/h2-3H,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyCZDZQGXAHZVGPL-UHFFFAOYSA-M
XLogP-4.13
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 5-4.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-hydroxyethanesulfonate?
The IUPAC name of sodium 1-hydroxyethanesulfonate (CID 23683752) is sodium 1-hydroxyethanesulfonate.
What is the SMILES notation for sodium 1-hydroxyethanesulfonate?
The canonical SMILES for sodium 1-hydroxyethanesulfonate is CC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxyethanesulfonate?
The InChIKey is CZDZQGXAHZVGPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O4S.Na/c1-2(3)7(4,5)6;/h2-3H,1H3,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium 1-hydroxyethanesulfonate?
sodium 1-hydroxyethanesulfonate has a molecular weight of 148.11 g/mol, XLogP of -4.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxyethanesulfonate is sourced from PubChem (CID 23683752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).