sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate

C8H14NNaO4S — CID 23708288

IUPACsodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate
SMILESC=C(C)C(=O)NC(C)C(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H15NO4S.Na/c1-5(2)8(10)9-6(3)7(4)14(11,12)13;/h6-7H,1H2,2-4H3,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyLVFDPPIVHKWJOU-UHFFFAOYSA-M
MW243.26 g/mol
LogP-3.00
Rot. Bonds4

About sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate

sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate (PubChem CID 23708288) has the molecular formula C8H14NNaO4S and a molecular weight of 243.26 g/mol. Its IUPAC name is sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate
PubChem CID23708288
Molecular FormulaC8H14NNaO4S
Molecular Weight243.26 g/mol
Exact Mass243.05
IUPAC Namesodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate
SMILESC=C(C)C(=O)NC(C)C(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H15NO4S.Na/c1-5(2)8(10)9-6(3)7(4)14(11,12)13;/h6-7H,1H2,2-4H3,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyLVFDPPIVHKWJOU-UHFFFAOYSA-M
XLogP-3.00
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-3.00
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate?
The IUPAC name of sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate (CID 23708288) is sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate.
What is the SMILES notation for sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate?
The canonical SMILES for sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate is C=C(C)C(=O)NC(C)C(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate?
The InChIKey is LVFDPPIVHKWJOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO4S.Na/c1-5(2)8(10)9-6(3)7(4)14(11,12)13;/h6-7H,1H2,2-4H3,(H,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate?
sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate has a molecular weight of 243.26 g/mol, XLogP of -3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-methylprop-2-enoylamino)butane-2-sulfonate is sourced from PubChem (CID 23708288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).