sodium 2-hydroxybut-3-ene-1-sulfonate

C4H7NaO4S — CID 23715556

IUPACsodium 2-hydroxybut-3-ene-1-sulfonate
SMILESC=CC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H8O4S.Na/c1-2-4(5)3-9(6,7)8;/h2,4-5H,1,3H2,(H,6,7,8);/q;+1/p-1
InChIKeyRYKCEAWZJMOSEO-UHFFFAOYSA-M
MW174.15 g/mol
LogP-3.92
Rot. Bonds3

About sodium 2-hydroxybut-3-ene-1-sulfonate

sodium 2-hydroxybut-3-ene-1-sulfonate (PubChem CID 23715556) has the molecular formula C4H7NaO4S and a molecular weight of 174.15 g/mol. Its IUPAC name is sodium 2-hydroxybut-3-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxybut-3-ene-1-sulfonate
PubChem CID23715556
Molecular FormulaC4H7NaO4S
Molecular Weight174.15 g/mol
Exact Mass174.00
IUPAC Namesodium 2-hydroxybut-3-ene-1-sulfonate
SMILESC=CC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H8O4S.Na/c1-2-4(5)3-9(6,7)8;/h2,4-5H,1,3H2,(H,6,7,8);/q;+1/p-1
InChIKeyRYKCEAWZJMOSEO-UHFFFAOYSA-M
XLogP-3.92
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-3.92
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 2-hydroxybut-3-ene-1-sulfonate?
The IUPAC name of sodium 2-hydroxybut-3-ene-1-sulfonate (CID 23715556) is sodium 2-hydroxybut-3-ene-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxybut-3-ene-1-sulfonate?
The canonical SMILES for sodium 2-hydroxybut-3-ene-1-sulfonate is C=CC(O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxybut-3-ene-1-sulfonate?
The InChIKey is RYKCEAWZJMOSEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O4S.Na/c1-2-4(5)3-9(6,7)8;/h2,4-5H,1,3H2,(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2-hydroxybut-3-ene-1-sulfonate?
sodium 2-hydroxybut-3-ene-1-sulfonate has a molecular weight of 174.15 g/mol, XLogP of -3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxybut-3-ene-1-sulfonate is sourced from PubChem (CID 23715556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).