sodium 1-(prop-2-enoylamino)propane-1-sulfonate

C6H10NNaO4S — CID 23662738

IUPACsodium 1-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H11NO4S.Na/c1-3-5(8)7-6(4-2)12(9,10)11;/h3,6H,1,4H2,2H3,(H,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyIZXHPYDBFMESHF-UHFFFAOYSA-M
MW215.21 g/mol
LogP-3.43
Rot. Bonds4

About sodium 1-(prop-2-enoylamino)propane-1-sulfonate

sodium 1-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 23662738) has the molecular formula C6H10NNaO4S and a molecular weight of 215.21 g/mol. Its IUPAC name is sodium 1-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID23662738
Molecular FormulaC6H10NNaO4S
Molecular Weight215.21 g/mol
Exact Mass215.02
IUPAC Namesodium 1-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(CC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H11NO4S.Na/c1-3-5(8)7-6(4-2)12(9,10)11;/h3,6H,1,4H2,2H3,(H,7,8)(H,9,10,11);/q;+1/p-1
InChIKeyIZXHPYDBFMESHF-UHFFFAOYSA-M
XLogP-3.43
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 5-3.43
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 1-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of sodium 1-(prop-2-enoylamino)propane-1-sulfonate (CID 23662738) is sodium 1-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for sodium 1-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for sodium 1-(prop-2-enoylamino)propane-1-sulfonate is C=CC(=O)NC(CC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is IZXHPYDBFMESHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO4S.Na/c1-3-5(8)7-6(4-2)12(9,10)11;/h3,6H,1,4H2,2H3,(H,7,8)(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 1-(prop-2-enoylamino)propane-1-sulfonate?
sodium 1-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 215.21 g/mol, XLogP of -3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 23662738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).