2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid

C14H15BrN2O5S — CID 86715219

IUPAC2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid
SMILESCOc1ccc(Cn2nc(CCS(=O)(=O)O)cc(Br)c2=O)cc1
InChIInChI=1S/C14H15BrN2O5S/c1-22-12-4-2-10(3-5-12)9-17-14(18)13(15)8-11(16-17)6-7-23(19,20)21/h2-5,8H,6-7,9H2,1H3,(H,19,20,21)
InChIKeyWXRJRKICZZVQQA-UHFFFAOYSA-N
MW403.25 g/mol
LogP1.49
Rot. Bonds6

About 2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid

2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid (PubChem CID 86715219) has the molecular formula C14H15BrN2O5S and a molecular weight of 403.25 g/mol. Its IUPAC name is 2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid
PubChem CID86715219
Molecular FormulaC14H15BrN2O5S
Molecular Weight403.25 g/mol
Exact Mass401.99
IUPAC Name2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid
SMILESCOc1ccc(Cn2nc(CCS(=O)(=O)O)cc(Br)c2=O)cc1
InChIInChI=1S/C14H15BrN2O5S/c1-22-12-4-2-10(3-5-12)9-17-14(18)13(15)8-11(16-17)6-7-23(19,20)21/h2-5,8H,6-7,9H2,1H3,(H,19,20,21)
InChIKeyWXRJRKICZZVQQA-UHFFFAOYSA-N
XLogP1.49
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid (CID 86715219) is 2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid is COc1ccc(Cn2nc(CCS(=O)(=O)O)cc(Br)c2=O)cc1.
What is the InChIKey of 2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid?
The InChIKey is WXRJRKICZZVQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O5S/c1-22-12-4-2-10(3-5-12)9-17-14(18)13(15)8-11(16-17)6-7-23(19,20)21/h2-5,8H,6-7,9H2,1H3,(H,19,20,21).
What are the key properties of 2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid?
2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid has a molecular weight of 403.25 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(4-methoxyphenyl)methyl]-6-oxopyridazin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 86715219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).