sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid

C7H14NNaO4S — CID 173060510

IUPACsodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)NCC=C=O.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-7(2,6-13(10,11)12)8-4-3-5-9;;/h3,8H,4,6H2,1-2H3,(H,10,11,12);;/q;+1;-1
InChIKeyXCLAQLRAMVRRLV-UHFFFAOYSA-N
MW231.25 g/mol
LogP-3.25
Rot. Bonds5

About sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid

sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid (PubChem CID 173060510) has the molecular formula C7H14NNaO4S and a molecular weight of 231.25 g/mol. Its IUPAC name is sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid
PubChem CID173060510
Molecular FormulaC7H14NNaO4S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Namesodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid
SMILESCC(C)(CS(=O)(=O)O)NCC=C=O.[H-].[Na+]
InChIInChI=1S/C7H13NO4S.Na.H/c1-7(2,6-13(10,11)12)8-4-3-5-9;;/h3,8H,4,6H2,1-2H3,(H,10,11,12);;/q;+1;-1
InChIKeyXCLAQLRAMVRRLV-UHFFFAOYSA-N
XLogP-3.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-3.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', '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;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid?
The IUPAC name of sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid (CID 173060510) is sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid is CC(C)(CS(=O)(=O)O)NCC=C=O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid?
The InChIKey is XCLAQLRAMVRRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.Na.H/c1-7(2,6-13(10,11)12)8-4-3-5-9;;/h3,8H,4,6H2,1-2H3,(H,10,11,12);;/q;+1;-1.
What are the key properties of sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid?
sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid has a molecular weight of 231.25 g/mol, XLogP of -3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-methyl-2-(3-oxoprop-2-enylamino)propane-1-sulfonic acid is sourced from PubChem (CID 173060510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).