sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride

C4H8ClNaO3S — CID 173126643

IUPACsodium;3-chlorobut-2-ene-1-sulfonic acid;hydride
SMILESCC(Cl)=CCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C4H7ClO3S.Na.H/c1-4(5)2-3-9(6,7)8;;/h2H,3H2,1H3,(H,6,7,8);;/q;+1;-1
InChIKeyJFLLVIIMONCQTG-UHFFFAOYSA-N
MW194.61 g/mol
LogP-1.87
Rot. Bonds2

About sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride

sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride (PubChem CID 173126643) has the molecular formula C4H8ClNaO3S and a molecular weight of 194.61 g/mol. Its IUPAC name is sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-chlorobut-2-ene-1-sulfonic acid;hydride
PubChem CID173126643
Molecular FormulaC4H8ClNaO3S
Molecular Weight194.61 g/mol
Exact Mass193.98
IUPAC Namesodium;3-chlorobut-2-ene-1-sulfonic acid;hydride
SMILESCC(Cl)=CCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C4H7ClO3S.Na.H/c1-4(5)2-3-9(6,7)8;;/h2H,3H2,1H3,(H,6,7,8);;/q;+1;-1
InChIKeyJFLLVIIMONCQTG-UHFFFAOYSA-N
XLogP-1.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.61
LogP ≤ 5-1.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;3-chlorobut-2-ene-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride (CID 173126643) is sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride is CC(Cl)=CCS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride?
The InChIKey is JFLLVIIMONCQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClO3S.Na.H/c1-4(5)2-3-9(6,7)8;;/h2H,3H2,1H3,(H,6,7,8);;/q;+1;-1.
What are the key properties of sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride?
sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride has a molecular weight of 194.61 g/mol, XLogP of -1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-chlorobut-2-ene-1-sulfonic acid;hydride is sourced from PubChem (CID 173126643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).