sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide

C9H18NNaO6S — CID 174969171

IUPACsodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide
SMILESCCC(N)=O.CCOC(=O)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O5S.C3H7NO.Na/c1-2-11-6(7)4-3-5-12(8,9)10;1-2-3(4)5;/h2-5H2,1H3,(H,8,9,10);2H2,1H3,(H2,4,5);/q;;+1/p-1
InChIKeyVQGLVMDJWULHOW-UHFFFAOYSA-M
MW291.30 g/mol
LogP-3.24
Rot. Bonds6

About sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide

sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide (PubChem CID 174969171) has the molecular formula C9H18NNaO6S and a molecular weight of 291.30 g/mol. Its IUPAC name is sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide.

Molecular Properties

Compound Namesodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide
PubChem CID174969171
Molecular FormulaC9H18NNaO6S
Molecular Weight291.30 g/mol
Exact Mass291.08
IUPAC Namesodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide
SMILESCCC(N)=O.CCOC(=O)CCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O5S.C3H7NO.Na/c1-2-11-6(7)4-3-5-12(8,9)10;1-2-3(4)5;/h2-5H2,1H3,(H,8,9,10);2H2,1H3,(H2,4,5);/q;;+1/p-1
InChIKeyVQGLVMDJWULHOW-UHFFFAOYSA-M
XLogP-3.24
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-3.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoropropyl 2-(butanoylsulfamoyl)acetate
CID 163848299
Acetamide;3-oxo-3-propoxypropane-1-sulfinic acid
CID 177062917
Acetamide;acetylene;3-oxo-3-propoxypropane-1-sulfonic acid
CID 177062935

Frequently Asked Questions

What is the IUPAC name of sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide?
The IUPAC name of sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide (CID 174969171) is sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide.
What is the SMILES notation for sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide?
The canonical SMILES for sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide is CCC(N)=O.CCOC(=O)CCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide?
The InChIKey is VQGLVMDJWULHOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5S.C3H7NO.Na/c1-2-11-6(7)4-3-5-12(8,9)10;1-2-3(4)5;/h2-5H2,1H3,(H,8,9,10);2H2,1H3,(H2,4,5);/q;;+1/p-1.
What are the key properties of sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide?
sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide has a molecular weight of 291.30 g/mol, XLogP of -3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-ethoxy-4-oxobutane-1-sulfonate;propanamide is sourced from PubChem (CID 174969171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).