6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid

C13H10F3N3O3S — CID 175892073

IUPAC6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid
SMILES[H]N=[S@@](=O)(c1cccc(C(F)(F)F)c1)c1nnc(C)cc1C(=O)O
InChIInChI=1S/C13H10F3N3O3S/c1-7-5-10(12(20)21)11(19-18-7)23(17,22)9-4-2-3-8(6-9)13(14,15)16/h2-6,17H,1H3,(H,20,21)/t23-/m1/s1
InChIKeyPLOJNDZGKAJNML-HSZRJFAPSA-N
MW345.30 g/mol
LogP2.97
Rot. Bonds3

About 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid

6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid (PubChem CID 175892073) has the molecular formula C13H10F3N3O3S and a molecular weight of 345.30 g/mol. Its IUPAC name is 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid
PubChem CID175892073
Molecular FormulaC13H10F3N3O3S
Molecular Weight345.30 g/mol
Exact Mass345.04
IUPAC Name6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid
SMILES[H]N=[S@@](=O)(c1cccc(C(F)(F)F)c1)c1nnc(C)cc1C(=O)O
InChIInChI=1S/C13H10F3N3O3S/c1-7-5-10(12(20)21)11(19-18-7)23(17,22)9-4-2-3-8(6-9)13(14,15)16/h2-6,17H,1H3,(H,20,21)/t23-/m1/s1
InChIKeyPLOJNDZGKAJNML-HSZRJFAPSA-N
XLogP2.97
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Fluorophenyl)sulfanyl-5,6-dimethylpyridazine-4-carboxylic acid
CID 80060490
5,6-Diethyl-3-(3-fluorophenyl)sulfanylpyridazine-4-carboxylic acid
CID 80515960
6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid
CID 168253473
6-Methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid
CID 168253605
Methyl 6-methyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazine-4-carboxylate
CID 168253640
6-Methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid
CID 169700976
Methyl 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylate
CID 169703220
Methyl 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylate
CID 169703221
methyl 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylate
CID 169703350
methyl 6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylate
CID 169703351
6-methyl-3-[N-methyl-S-[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid
CID 169703364
3-[3-(Trifluoromethyl)phenyl]sulfanyl-5,6,7,8-tetrahydrocinnoline-4-carboxylic acid
CID 169802260

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid?
The IUPAC name of 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid (CID 175892073) is 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid?
The canonical SMILES for 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid is [H]N=[S@@](=O)(c1cccc(C(F)(F)F)c1)c1nnc(C)cc1C(=O)O.
What is the InChIKey of 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid?
The InChIKey is PLOJNDZGKAJNML-HSZRJFAPSA-N. The full InChI is InChI=1S/C13H10F3N3O3S/c1-7-5-10(12(20)21)11(19-18-7)23(17,22)9-4-2-3-8(6-9)13(14,15)16/h2-6,17H,1H3,(H,20,21)/t23-/m1/s1.
What are the key properties of 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid?
6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid has a molecular weight of 345.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[[3-(trifluoromethyl)phenyl]sulfonimidoyl]pyridazine-4-carboxylic acid is sourced from PubChem (CID 175892073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).