sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate

C8H14NNaO4S — CID 140659924

IUPACsodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate
SMILESC=CCC(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H15NO4S.Na/c1-4-5-7(10)9-8(2,3)6-14(11,12)13;/h4H,1,5-6H2,2-3H3,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyLVVZOMDARDJADB-UHFFFAOYSA-M
MW243.26 g/mol
LogP-2.99
Rot. Bonds5

About sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate

sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate (PubChem CID 140659924) has the molecular formula C8H14NNaO4S and a molecular weight of 243.26 g/mol. Its IUPAC name is sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate
PubChem CID140659924
Molecular FormulaC8H14NNaO4S
Molecular Weight243.26 g/mol
Exact Mass243.05
IUPAC Namesodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate
SMILESC=CCC(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H15NO4S.Na/c1-4-5-7(10)9-8(2,3)6-14(11,12)13;/h4H,1,5-6H2,2-3H3,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyLVVZOMDARDJADB-UHFFFAOYSA-M
XLogP-2.99
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-2.99
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-(but-3-enoylamino)-2-methylpropane-1-sulfonate?
The IUPAC name of sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate (CID 140659924) is sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate.
What is the SMILES notation for sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate?
The canonical SMILES for sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate is C=CCC(=O)NC(C)(C)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate?
The InChIKey is LVVZOMDARDJADB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO4S.Na/c1-4-5-7(10)9-8(2,3)6-14(11,12)13;/h4H,1,5-6H2,2-3H3,(H,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate?
sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate has a molecular weight of 243.26 g/mol, XLogP of -2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate is sourced from PubChem (CID 140659924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).