sodium 1-hydroxyprop-2-ene-1-sulfonate

C3H5NaO4S — CID 20689591

IUPACsodium 1-hydroxyprop-2-ene-1-sulfonate
SMILESC=CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6O4S.Na/c1-2-3(4)8(5,6)7;/h2-4H,1H2,(H,5,6,7);/q;+1/p-1
InChIKeyCWLDERVECLASKR-UHFFFAOYSA-M
MW160.13 g/mol
LogP-3.96
Rot. Bonds2

About sodium 1-hydroxyprop-2-ene-1-sulfonate

sodium 1-hydroxyprop-2-ene-1-sulfonate (PubChem CID 20689591) has the molecular formula C3H5NaO4S and a molecular weight of 160.13 g/mol. Its IUPAC name is sodium 1-hydroxyprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxyprop-2-ene-1-sulfonate
PubChem CID20689591
Molecular FormulaC3H5NaO4S
Molecular Weight160.13 g/mol
Exact Mass159.98
IUPAC Namesodium 1-hydroxyprop-2-ene-1-sulfonate
SMILESC=CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C3H6O4S.Na/c1-2-3(4)8(5,6)7;/h2-4H,1H2,(H,5,6,7);/q;+1/p-1
InChIKeyCWLDERVECLASKR-UHFFFAOYSA-M
XLogP-3.96
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 5-3.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxyprop-2-ene-1-sulfonate?
The IUPAC name of sodium 1-hydroxyprop-2-ene-1-sulfonate (CID 20689591) is sodium 1-hydroxyprop-2-ene-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxyprop-2-ene-1-sulfonate?
The canonical SMILES for sodium 1-hydroxyprop-2-ene-1-sulfonate is C=CC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxyprop-2-ene-1-sulfonate?
The InChIKey is CWLDERVECLASKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6O4S.Na/c1-2-3(4)8(5,6)7;/h2-4H,1H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of sodium 1-hydroxyprop-2-ene-1-sulfonate?
sodium 1-hydroxyprop-2-ene-1-sulfonate has a molecular weight of 160.13 g/mol, XLogP of -3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxyprop-2-ene-1-sulfonate is sourced from PubChem (CID 20689591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).