1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid

C7H9NO5S — CID 174644561

IUPAC1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid
SMILESC=C(C=O)NC(C)=C(C=O)S(=O)(=O)O
InChIInChI=1S/C7H9NO5S/c1-5(3-9)8-6(2)7(4-10)14(11,12)13/h3-4,8H,1H2,2H3,(H,11,12,13)
InChIKeyLTYJEHUEPYGPCI-UHFFFAOYSA-N
MW219.22 g/mol
LogP-0.39
Rot. Bonds5

About 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid

1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid (PubChem CID 174644561) has the molecular formula C7H9NO5S and a molecular weight of 219.22 g/mol. Its IUPAC name is 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid.

Molecular Properties

Compound Name1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid
PubChem CID174644561
Molecular FormulaC7H9NO5S
Molecular Weight219.22 g/mol
Exact Mass219.02
IUPAC Name1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid
SMILESC=C(C=O)NC(C)=C(C=O)S(=O)(=O)O
InChIInChI=1S/C7H9NO5S/c1-5(3-9)8-6(2)7(4-10)14(11,12)13/h3-4,8H,1H2,2H3,(H,11,12,13)
InChIKeyLTYJEHUEPYGPCI-UHFFFAOYSA-N
XLogP-0.39
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid?
The IUPAC name of 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid (CID 174644561) is 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid.
What is the SMILES notation for 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid?
The canonical SMILES for 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid is C=C(C=O)NC(C)=C(C=O)S(=O)(=O)O.
What is the InChIKey of 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid?
The InChIKey is LTYJEHUEPYGPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5S/c1-5(3-9)8-6(2)7(4-10)14(11,12)13/h3-4,8H,1H2,2H3,(H,11,12,13).
What are the key properties of 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid?
1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid has a molecular weight of 219.22 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-(3-oxoprop-1-en-2-ylamino)but-2-ene-2-sulfonic acid is sourced from PubChem (CID 174644561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).