1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane

C10H14F3N2O4S+ — CID 154674209

IUPAC1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane
SMILESCOCC[n+]1ccc(C(=O)O)cn1.COSC(F)(F)F
InChIInChI=1S/C8H10N2O3.C2H3F3OS/c1-13-5-4-10-3-2-7(6-9-10)8(11)12;1-6-7-2(3,4)5/h2-3,6H,4-5H2,1H3;1H3/p+1
InChIKeyRMAGGONXQKZGNM-UHFFFAOYSA-O
MW315.29 g/mol
LogP1.51
Rot. Bonds5

About 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane

1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane (PubChem CID 154674209) has the molecular formula C10H14F3N2O4S+ and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane.

Molecular Properties

Compound Name1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane
PubChem CID154674209
Molecular FormulaC10H14F3N2O4S+
Molecular Weight315.29 g/mol
Exact Mass315.06
IUPAC Name1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane
SMILESCOCC[n+]1ccc(C(=O)O)cn1.COSC(F)(F)F
InChIInChI=1S/C8H10N2O3.C2H3F3OS/c1-13-5-4-10-3-2-7(6-9-10)8(11)12;1-6-7-2(3,4)5/h2-3,6H,4-5H2,1H3;1H3/p+1
InChIKeyRMAGGONXQKZGNM-UHFFFAOYSA-O
XLogP1.51
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane?
The IUPAC name of 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane (CID 154674209) is 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane.
What is the SMILES notation for 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane?
The canonical SMILES for 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane is COCC[n+]1ccc(C(=O)O)cn1.COSC(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane?
The InChIKey is RMAGGONXQKZGNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2O3.C2H3F3OS/c1-13-5-4-10-3-2-7(6-9-10)8(11)12;1-6-7-2(3,4)5/h2-3,6H,4-5H2,1H3;1H3/p+1.
What are the key properties of 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane?
1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane has a molecular weight of 315.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)pyridazin-1-ium-4-carboxylic acid;trifluoro(methoxysulfanyl)methane is sourced from PubChem (CID 154674209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).