1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene

C12H16F3N2O5S+ — CID 154674165

IUPAC1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.CS(=O)(=O)CC[n+]1ccc(C(=O)O)cn1
InChIInChI=1S/C8H10N2O4S.C4H5F3O/c1-15(13,14)5-4-10-3-2-7(6-9-10)8(11)12;1-3(8-2)4(5,6)7/h2-3,6H,4-5H2,1H3;1H2,2H3/p+1
InChIKeyDIUSVLBTPMANCH-UHFFFAOYSA-O
MW357.33 g/mol
LogP0.82
Rot. Bonds5

About 1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene

1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene (PubChem CID 154674165) has the molecular formula C12H16F3N2O5S+ and a molecular weight of 357.33 g/mol. Its IUPAC name is 1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene.

Molecular Properties

Compound Name1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
PubChem CID154674165
Molecular FormulaC12H16F3N2O5S+
Molecular Weight357.33 g/mol
Exact Mass357.07
IUPAC Name1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene
SMILESC=C(OC)C(F)(F)F.CS(=O)(=O)CC[n+]1ccc(C(=O)O)cn1
InChIInChI=1S/C8H10N2O4S.C4H5F3O/c1-15(13,14)5-4-10-3-2-7(6-9-10)8(11)12;1-3(8-2)4(5,6)7/h2-3,6H,4-5H2,1H3;1H2,2H3/p+1
InChIKeyDIUSVLBTPMANCH-UHFFFAOYSA-O
XLogP0.82
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The IUPAC name of 1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene (CID 154674165) is 1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene.
What is the SMILES notation for 1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The canonical SMILES for 1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene is C=C(OC)C(F)(F)F.CS(=O)(=O)CC[n+]1ccc(C(=O)O)cn1.
What is the InChIKey of 1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
The InChIKey is DIUSVLBTPMANCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2O4S.C4H5F3O/c1-15(13,14)5-4-10-3-2-7(6-9-10)8(11)12;1-3(8-2)4(5,6)7/h2-3,6H,4-5H2,1H3;1H2,2H3/p+1.
What are the key properties of 1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene?
1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene has a molecular weight of 357.33 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylethyl)pyridazin-1-ium-4-carboxylic acid;3,3,3-trifluoro-2-methoxyprop-1-ene is sourced from PubChem (CID 154674165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).