sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate

C7H14NNaO5S — CID 139819058

IUPACsodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
SMILESC=CC(=O)NC(C(C)C)S(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C7H13NO4S.Na.H2O/c1-4-6(9)8-7(5(2)3)13(10,11)12;;/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);;1H2/q;+1;/p-1
InChIKeyGHCFYXREXSZENL-UHFFFAOYSA-M
MW247.25 g/mol
LogP-4.00
Rot. Bonds4

About sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate

sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate (PubChem CID 139819058) has the molecular formula C7H14NNaO5S and a molecular weight of 247.25 g/mol. Its IUPAC name is sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
PubChem CID139819058
Molecular FormulaC7H14NNaO5S
Molecular Weight247.25 g/mol
Exact Mass247.05
IUPAC Namesodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
SMILESC=CC(=O)NC(C(C)C)S(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C7H13NO4S.Na.H2O/c1-4-6(9)8-7(5(2)3)13(10,11)12;;/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);;1H2/q;+1;/p-1
InChIKeyGHCFYXREXSZENL-UHFFFAOYSA-M
XLogP-4.00
TPSA117.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-4.00
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;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate?
The IUPAC name of sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate (CID 139819058) is sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate.
What is the SMILES notation for sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate?
The canonical SMILES for sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate is C=CC(=O)NC(C(C)C)S(=O)(=O)[O-].O.[Na+].
What is the InChIKey of sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate?
The InChIKey is GHCFYXREXSZENL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S.Na.H2O/c1-4-6(9)8-7(5(2)3)13(10,11)12;;/h4-5,7H,1H2,2-3H3,(H,8,9)(H,10,11,12);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate?
sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate has a molecular weight of 247.25 g/mol, XLogP of -4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate is sourced from PubChem (CID 139819058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).