2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate

C24H27ClN2O6S — CID 90062877

IUPAC2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cccc(COc3cnn(C(C)(C)C)c(=O)c3Cl)c2)cc1
InChIInChI=1S/C24H27ClN2O6S/c1-17-8-10-20(11-9-17)34(29,30)33-13-12-31-19-7-5-6-18(14-19)16-32-21-15-26-27(24(2,3)4)23(28)22(21)25/h5-11,14-15H,12-13,16H2,1-4H3
InChIKeyHJSRSKLGDJGQGA-UHFFFAOYSA-N
MW507.01 g/mol
LogP4.32
Rot. Bonds9

About 2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 90062877) has the molecular formula C24H27ClN2O6S and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID90062877
Molecular FormulaC24H27ClN2O6S
Molecular Weight507.01 g/mol
Exact Mass506.13
IUPAC Name2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2cccc(COc3cnn(C(C)(C)C)c(=O)c3Cl)c2)cc1
InChIInChI=1S/C24H27ClN2O6S/c1-17-8-10-20(11-9-17)34(29,30)33-13-12-31-19-7-5-6-18(14-19)16-32-21-15-26-27(24(2,3)4)23(28)22(21)25/h5-11,14-15H,12-13,16H2,1-4H3
InChIKeyHJSRSKLGDJGQGA-UHFFFAOYSA-N
XLogP4.32
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 90062877) is 2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2cccc(COc3cnn(C(C)(C)C)c(=O)c3Cl)c2)cc1.
What is the InChIKey of 2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is HJSRSKLGDJGQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O6S/c1-17-8-10-20(11-9-17)34(29,30)33-13-12-31-19-7-5-6-18(14-19)16-32-21-15-26-27(24(2,3)4)23(28)22(21)25/h5-11,14-15H,12-13,16H2,1-4H3.
What are the key properties of 2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 507.01 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 90062877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).