methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate

C11H12F3N3O7S — CID 154674169

IUPACmethyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)c1cc[n+](CC(=O)NS(C)(=O)=O)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H11N3O5S.C2HF3O2/c1-17-9(14)7-3-4-12(10-5-7)6-8(13)11-18(2,15)16;3-2(4,5)1(6)7/h3-5H,6H2,1-2H3;(H,6,7)
InChIKeyFRHBIHARSFWSTF-UHFFFAOYSA-N
MW387.29 g/mol
LogP-2.47
Rot. Bonds4

About methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate

methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate (PubChem CID 154674169) has the molecular formula C11H12F3N3O7S and a molecular weight of 387.29 g/mol. Its IUPAC name is methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate
PubChem CID154674169
Molecular FormulaC11H12F3N3O7S
Molecular Weight387.29 g/mol
Exact Mass387.03
IUPAC Namemethyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)c1cc[n+](CC(=O)NS(C)(=O)=O)nc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H11N3O5S.C2HF3O2/c1-17-9(14)7-3-4-12(10-5-7)6-8(13)11-18(2,15)16;3-2(4,5)1(6)7/h3-5H,6H2,1-2H3;(H,6,7)
InChIKeyFRHBIHARSFWSTF-UHFFFAOYSA-N
XLogP-2.47
TPSA146.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 5-2.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate (CID 154674169) is methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate is COC(=O)c1cc[n+](CC(=O)NS(C)(=O)=O)nc1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is FRHBIHARSFWSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5S.C2HF3O2/c1-17-9(14)7-3-4-12(10-5-7)6-8(13)11-18(2,15)16;3-2(4,5)1(6)7/h3-5H,6H2,1-2H3;(H,6,7).
What are the key properties of methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate?
methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 387.29 g/mol, XLogP of -2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(methanesulfonamido)-2-oxoethyl]pyridazin-1-ium-4-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 154674169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).