2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate

C14H14Cl2N2O3S — CID 171535563

IUPAC2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2c(Cl)nnc(Cl)c2C)cc1
InChIInChI=1S/C14H14Cl2N2O3S/c1-9-3-5-11(6-4-9)22(19,20)21-8-7-12-10(2)13(15)17-18-14(12)16/h3-6H,7-8H2,1-2H3
InChIKeyVWLMCCMJGNHYQN-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.35
Rot. Bonds5

About 2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate

2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 171535563) has the molecular formula C14H14Cl2N2O3S and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate
PubChem CID171535563
Molecular FormulaC14H14Cl2N2O3S
Molecular Weight361.25 g/mol
Exact Mass360.01
IUPAC Name2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2c(Cl)nnc(Cl)c2C)cc1
InChIInChI=1S/C14H14Cl2N2O3S/c1-9-3-5-11(6-4-9)22(19,20)21-8-7-12-10(2)13(15)17-18-14(12)16/h3-6H,7-8H2,1-2H3
InChIKeyVWLMCCMJGNHYQN-UHFFFAOYSA-N
XLogP3.35
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.35
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-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate
CID 142690277
2-(1H-pyrazol-5-yl)ethyl 4-methylbenzenesulfonate
CID 139915720
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
2-isocyanatoethyl 4-methylbenzenesulfonate
CID 174804599
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate (CID 171535563) is 2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2c(Cl)nnc(Cl)c2C)cc1.
What is the InChIKey of 2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is VWLMCCMJGNHYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O3S/c1-9-3-5-11(6-4-9)22(19,20)21-8-7-12-10(2)13(15)17-18-14(12)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate?
2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 361.25 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dichloro-5-methylpyridazin-4-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 171535563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).