[2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate

C15H16Br2N2O3S — CID 14349846

IUPAC[2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)c2cc(Br)nnc2Br)cc1
InChIInChI=1S/C15H16Br2N2O3S/c1-10-4-6-11(7-5-10)23(20,21)22-9-15(2,3)12-8-13(16)18-19-14(12)17/h4-8H,9H2,1-3H3
InChIKeyOJVIQGDURVHSJN-UHFFFAOYSA-N
MW464.18 g/mol
LogP3.99
Rot. Bonds5

About [2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate

[2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate (PubChem CID 14349846) has the molecular formula C15H16Br2N2O3S and a molecular weight of 464.18 g/mol. Its IUPAC name is [2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate
PubChem CID14349846
Molecular FormulaC15H16Br2N2O3S
Molecular Weight464.18 g/mol
Exact Mass461.92
IUPAC Name[2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)c2cc(Br)nnc2Br)cc1
InChIInChI=1S/C15H16Br2N2O3S/c1-10-4-6-11(7-5-10)23(20,21)22-9-15(2,3)12-8-13(16)18-19-14(12)17/h4-8H,9H2,1-3H3
InChIKeyOJVIQGDURVHSJN-UHFFFAOYSA-N
XLogP3.99
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.18
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
[2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate
CID 102436962
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 12805123
[2-(3-iodopyrazolo[1,5-a]pyridin-6-yl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 155349523
4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
CID 160653771
[2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate
CID 102436939
[ditert-butyl-[ditert-butyl-(4-methylphenyl)sulfonyloxysilyl]silyl] 4-methylbenzenesulfonate
CID 89440328

Frequently Asked Questions

What is the IUPAC name of [2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate (CID 14349846) is [2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)c2cc(Br)nnc2Br)cc1.
What is the InChIKey of [2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate?
The InChIKey is OJVIQGDURVHSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N2O3S/c1-10-4-6-11(7-5-10)23(20,21)22-9-15(2,3)12-8-13(16)18-19-14(12)17/h4-8H,9H2,1-3H3.
What are the key properties of [2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate?
[2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate has a molecular weight of 464.18 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14349846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).