4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid

C15H9FN2O2S — CID 80549107

IUPAC4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2nncc3ccccc23)c1
InChIInChI=1S/C15H9FN2O2S/c16-12-6-5-9(15(19)20)7-13(12)21-14-11-4-2-1-3-10(11)8-17-18-14/h1-8H,(H,19,20)
InChIKeyPYPFCEBXUFTPPN-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.62
Rot. Bonds3

About 4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid

4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid (PubChem CID 80549107) has the molecular formula C15H9FN2O2S and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid
PubChem CID80549107
Molecular FormulaC15H9FN2O2S
Molecular Weight300.31 g/mol
Exact Mass300.04
IUPAC Name4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2nncc3ccccc23)c1
InChIInChI=1S/C15H9FN2O2S/c16-12-6-5-9(15(19)20)7-13(12)21-14-11-4-2-1-3-10(11)8-17-18-14/h1-8H,(H,19,20)
InChIKeyPYPFCEBXUFTPPN-UHFFFAOYSA-N
XLogP3.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid (CID 80549107) is 4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid is O=C(O)c1ccc(F)c(Sc2nncc3ccccc23)c1.
What is the InChIKey of 4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid?
The InChIKey is PYPFCEBXUFTPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O2S/c16-12-6-5-9(15(19)20)7-13(12)21-14-11-4-2-1-3-10(11)8-17-18-14/h1-8H,(H,19,20).
What are the key properties of 4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid?
4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-phthalazin-1-ylsulfanylbenzoic acid is sourced from PubChem (CID 80549107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).