4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid

C12H9FN2O2S — CID 106549348

IUPAC4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid
SMILESCc1cnnc(Sc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C12H9FN2O2S/c1-7-4-11(15-14-6-7)18-10-5-8(12(16)17)2-3-9(10)13/h2-6H,1H3,(H,16,17)
InChIKeyXCCZYEMXKVUWCU-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.77
Rot. Bonds3

About 4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid

4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid (PubChem CID 106549348) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid
PubChem CID106549348
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid
SMILESCc1cnnc(Sc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C12H9FN2O2S/c1-7-4-11(15-14-6-7)18-10-5-8(12(16)17)2-3-9(10)13/h2-6H,1H3,(H,16,17)
InChIKeyXCCZYEMXKVUWCU-UHFFFAOYSA-N
XLogP2.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid (CID 106549348) is 4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid is Cc1cnnc(Sc2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid?
The InChIKey is XCCZYEMXKVUWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c1-7-4-11(15-14-6-7)18-10-5-8(12(16)17)2-3-9(10)13/h2-6H,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid?
4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(5-methylpyridazin-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 106549348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).