5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C12H9F3N2O6S2 — CID 118468721

IUPAC5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1cnnc(-c2ccc(C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H8N2O4S2.C2HF3O2/c1-18(15,16)6-4-7(12-11-5-6)8-2-3-9(17-8)10(13)14;3-2(4,5)1(6)7/h2-5H,1H3,(H,13,14);(H,6,7)
InChIKeyOCZSDOIEKRIDJO-UHFFFAOYSA-N
MW398.34 g/mol
LogP1.94
Rot. Bonds3

About 5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118468721) has the molecular formula C12H9F3N2O6S2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118468721
Molecular FormulaC12H9F3N2O6S2
Molecular Weight398.34 g/mol
Exact Mass397.99
IUPAC Name5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1cnnc(-c2ccc(C(=O)O)s2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H8N2O4S2.C2HF3O2/c1-18(15,16)6-4-7(12-11-5-6)8-2-3-9(17-8)10(13)14;3-2(4,5)1(6)7/h2-5H,1H3,(H,13,14);(H,6,7)
InChIKeyOCZSDOIEKRIDJO-UHFFFAOYSA-N
XLogP1.94
TPSA134.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118468721) is 5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1cnnc(-c2ccc(C(=O)O)s2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OCZSDOIEKRIDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S2.C2HF3O2/c1-18(15,16)6-4-7(12-11-5-6)8-2-3-9(17-8)10(13)14;3-2(4,5)1(6)7/h2-5H,1H3,(H,13,14);(H,6,7).
What are the key properties of 5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 398.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylsulfonylpyridazin-3-yl)thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118468721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).