[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate

C20H16Cl2N2O4S — CID 22940080

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N2O4S/c1-12-3-2-4-16(13-5-6-13)19(12)27-20-17(11-18(22)23-24-20)28-29(25,26)15-9-7-14(21)8-10-15/h2-4,7-11,13H,5-6H2,1H3
InChIKeyGPPSOUJROYVDIU-UHFFFAOYSA-N
MW451.33 g/mol
LogP5.53
Rot. Bonds6

About [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate (PubChem CID 22940080) has the molecular formula C20H16Cl2N2O4S and a molecular weight of 451.33 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate
PubChem CID22940080
Molecular FormulaC20H16Cl2N2O4S
Molecular Weight451.33 g/mol
Exact Mass450.02
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2N2O4S/c1-12-3-2-4-16(13-5-6-13)19(12)27-20-17(11-18(22)23-24-20)28-29(25,26)15-9-7-14(21)8-10-15/h2-4,7-11,13H,5-6H2,1H3
InChIKeyGPPSOUJROYVDIU-UHFFFAOYSA-N
XLogP5.53
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate (CID 22940080) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate?
The InChIKey is GPPSOUJROYVDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S/c1-12-3-2-4-16(13-5-6-13)19(12)27-20-17(11-18(22)23-24-20)28-29(25,26)15-9-7-14(21)8-10-15/h2-4,7-11,13H,5-6H2,1H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate has a molecular weight of 451.33 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 22940080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).