1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid

C17H14N2O6S — CID 144808065

IUPAC1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid
SMILESC=C/C=C(\C=C)S(=O)(=O)c1ccccc1-n1cc(O)c(=O)c(C(=O)O)n1
InChIInChI=1S/C17H14N2O6S/c1-3-7-11(4-2)26(24,25)14-9-6-5-8-12(14)19-10-13(20)16(21)15(18-19)17(22)23/h3-10,20H,1-2H2,(H,22,23)/b11-7+
InChIKeyCEARPCLDZKAKJH-YRNVUSSQSA-N
MW374.37 g/mol
LogP1.67
Rot. Bonds6

About 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid

1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid (PubChem CID 144808065) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid
PubChem CID144808065
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid
SMILESC=C/C=C(\C=C)S(=O)(=O)c1ccccc1-n1cc(O)c(=O)c(C(=O)O)n1
InChIInChI=1S/C17H14N2O6S/c1-3-7-11(4-2)26(24,25)14-9-6-5-8-12(14)19-10-13(20)16(21)15(18-19)17(22)23/h3-10,20H,1-2H2,(H,22,23)/b11-7+
InChIKeyCEARPCLDZKAKJH-YRNVUSSQSA-N
XLogP1.67
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid (CID 144808065) is 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid is C=C/C=C(\C=C)S(=O)(=O)c1ccccc1-n1cc(O)c(=O)c(C(=O)O)n1.
What is the InChIKey of 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid?
The InChIKey is CEARPCLDZKAKJH-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H14N2O6S/c1-3-7-11(4-2)26(24,25)14-9-6-5-8-12(14)19-10-13(20)16(21)15(18-19)17(22)23/h3-10,20H,1-2H2,(H,22,23)/b11-7+.
What are the key properties of 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid?
1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid has a molecular weight of 374.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylphenyl]-5-hydroxy-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 144808065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).