sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate

C6H12NNaO4S — CID 175110912

IUPACsodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate
SMILESCCCOS(=O)(=O)C=CC(N)=O.[H-].[Na+]
InChIInChI=1S/C6H11NO4S.Na.H/c1-2-4-11-12(9,10)5-3-6(7)8;;/h3,5H,2,4H2,1H3,(H2,7,8);;/q;+1;-1
InChIKeyYLXUJWDOEUUFAW-UHFFFAOYSA-N
MW217.22 g/mol
LogP-3.14
Rot. Bonds5

About sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate

sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate (PubChem CID 175110912) has the molecular formula C6H12NNaO4S and a molecular weight of 217.22 g/mol. Its IUPAC name is sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate
PubChem CID175110912
Molecular FormulaC6H12NNaO4S
Molecular Weight217.22 g/mol
Exact Mass217.04
IUPAC Namesodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate
SMILESCCCOS(=O)(=O)C=CC(N)=O.[H-].[Na+]
InChIInChI=1S/C6H11NO4S.Na.H/c1-2-4-11-12(9,10)5-3-6(7)8;;/h3,5H,2,4H2,1H3,(H2,7,8);;/q;+1;-1
InChIKeyYLXUJWDOEUUFAW-UHFFFAOYSA-N
XLogP-3.14
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-3.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate?
The IUPAC name of sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate (CID 175110912) is sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate.
What is the SMILES notation for sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate?
The canonical SMILES for sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate is CCCOS(=O)(=O)C=CC(N)=O.[H-].[Na+].
What is the InChIKey of sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate?
The InChIKey is YLXUJWDOEUUFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S.Na.H/c1-2-4-11-12(9,10)5-3-6(7)8;;/h3,5H,2,4H2,1H3,(H2,7,8);;/q;+1;-1.
What are the key properties of sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate?
sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate has a molecular weight of 217.22 g/mol, XLogP of -3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;propyl 3-amino-3-oxoprop-1-ene-1-sulfonate is sourced from PubChem (CID 175110912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).