sodium 1-hydroxyethenesulfonate

C2H3NaO4S — CID 23720822

IUPACsodium 1-hydroxyethenesulfonate
SMILESC=C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H4O4S.Na/c1-2(3)7(4,5)6;/h3H,1H2,(H,4,5,6);/q;+1/p-1
InChIKeyLXVNWFUJICFZHS-UHFFFAOYSA-M
MW146.10 g/mol
LogP-3.44
Rot. Bonds1

About sodium 1-hydroxyethenesulfonate

sodium 1-hydroxyethenesulfonate (PubChem CID 23720822) has the molecular formula C2H3NaO4S and a molecular weight of 146.10 g/mol. Its IUPAC name is sodium 1-hydroxyethenesulfonate.

Molecular Properties

Compound Namesodium 1-hydroxyethenesulfonate
PubChem CID23720822
Molecular FormulaC2H3NaO4S
Molecular Weight146.10 g/mol
Exact Mass145.96
IUPAC Namesodium 1-hydroxyethenesulfonate
SMILESC=C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H4O4S.Na/c1-2(3)7(4,5)6;/h3H,1H2,(H,4,5,6);/q;+1/p-1
InChIKeyLXVNWFUJICFZHS-UHFFFAOYSA-M
XLogP-3.44
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.10
LogP ≤ 5-3.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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disodium;sulfonatoformate
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disodium;carbonic acid;dioxido-oxo-sulfanylidene-λ6-sulfane
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sodium;sulfuric acid;sulfate
CID 19758473
tetrasodium;sulfuric acid;disulfate
CID 172828652
CID 20581843
CID 20581843
sodium;hydrogen sulfate;iron;oxalic acid
CID 171782917
sodium;sulfate;heptahydrate
CID 18522796
copper;tetrasodium;trisulfate
CID 158226440
trisodium;bromide;sulfate
CID 173076247

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxyethenesulfonate?
The IUPAC name of sodium 1-hydroxyethenesulfonate (CID 23720822) is sodium 1-hydroxyethenesulfonate.
What is the SMILES notation for sodium 1-hydroxyethenesulfonate?
The canonical SMILES for sodium 1-hydroxyethenesulfonate is C=C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxyethenesulfonate?
The InChIKey is LXVNWFUJICFZHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4O4S.Na/c1-2(3)7(4,5)6;/h3H,1H2,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium 1-hydroxyethenesulfonate?
sodium 1-hydroxyethenesulfonate has a molecular weight of 146.10 g/mol, XLogP of -3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxyethenesulfonate is sourced from PubChem (CID 23720822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).