methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate

C13H12ClF3N3O3S+ — CID 166830036

IUPACmethyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2ncc(C(F)(F)F)cc2Cl)cn1
InChIInChI=1S/C13H12ClF3N3O3S/c1-23-24(21,22)5-4-20-3-2-9(7-19-20)12-11(14)6-10(8-18-12)13(15,16)17/h2-3,6-8H,4-5H2,1H3/q+1
InChIKeyYRKZODJNXGTYCP-UHFFFAOYSA-N
MW382.77 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate

methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 166830036) has the molecular formula C13H12ClF3N3O3S+ and a molecular weight of 382.77 g/mol. Its IUPAC name is methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID166830036
Molecular FormulaC13H12ClF3N3O3S+
Molecular Weight382.77 g/mol
Exact Mass382.02
IUPAC Namemethyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCOS(=O)(=O)CC[n+]1ccc(-c2ncc(C(F)(F)F)cc2Cl)cn1
InChIInChI=1S/C13H12ClF3N3O3S/c1-23-24(21,22)5-4-20-3-2-9(7-19-20)12-11(14)6-10(8-18-12)13(15,16)17/h2-3,6-8H,4-5H2,1H3/q+1
InChIKeyYRKZODJNXGTYCP-UHFFFAOYSA-N
XLogP2.08
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(5-chloropyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830127
methyl 2-[4-[6-(trifluoromethyl)pyrazin-2-yl]pyridazin-1-ium-1-yl]ethanesulfonate
CID 166830006
[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate
CID 67658414
2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl chloride
CID 19068751
N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide
CID 150719647
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1480210
3-chloro-2-[3-methyl-5-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine
CID 142577160
2-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68945828
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethoxy-2-oxoacetamide
CID 152542515
6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1476026
3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;molecular hydrogen
CID 161307255
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate (CID 166830036) is methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate is COS(=O)(=O)CC[n+]1ccc(-c2ncc(C(F)(F)F)cc2Cl)cn1.
What is the InChIKey of methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is YRKZODJNXGTYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N3O3S/c1-23-24(21,22)5-4-20-3-2-9(7-19-20)12-11(14)6-10(8-18-12)13(15,16)17/h2-3,6-8H,4-5H2,1H3/q+1.
What are the key properties of methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate?
methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 382.77 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 166830036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).