sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate

C7H8NNaO5S — CID 174644560

IUPACsodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate
SMILESC=C(C=O)NC(C)=C(C=O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9NO5S.Na/c1-5(3-9)8-6(2)7(4-10)14(11,12)13;/h3-4,8H,1H2,2H3,(H,11,12,13);/q;+1/p-1
InChIKeyAXJXXMDJJRFGED-UHFFFAOYSA-M
MW241.20 g/mol
LogP-3.73
Rot. Bonds5

About sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate

sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate (PubChem CID 174644560) has the molecular formula C7H8NNaO5S and a molecular weight of 241.20 g/mol. Its IUPAC name is sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate
PubChem CID174644560
Molecular FormulaC7H8NNaO5S
Molecular Weight241.20 g/mol
Exact Mass241.00
IUPAC Namesodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate
SMILESC=C(C=O)NC(C)=C(C=O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9NO5S.Na/c1-5(3-9)8-6(2)7(4-10)14(11,12)13;/h3-4,8H,1H2,2H3,(H,11,12,13);/q;+1/p-1
InChIKeyAXJXXMDJJRFGED-UHFFFAOYSA-M
XLogP-3.73
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-3.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate?
The IUPAC name of sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate (CID 174644560) is sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate.
What is the SMILES notation for sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate?
The canonical SMILES for sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate is C=C(C=O)NC(C)=C(C=O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate?
The InChIKey is AXJXXMDJJRFGED-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO5S.Na/c1-5(3-9)8-6(2)7(4-10)14(11,12)13;/h3-4,8H,1H2,2H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate?
sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate has a molecular weight of 241.20 g/mol, XLogP of -3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonate is sourced from PubChem (CID 174644560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).