4-(phthalazin-1-ylsulfanylmethyl)benzoic acid

C16H12N2O2S — CID 4092253

IUPAC4-(phthalazin-1-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2nncc3ccccc23)cc1
InChIInChI=1S/C16H12N2O2S/c19-16(20)12-7-5-11(6-8-12)10-21-15-14-4-2-1-3-13(14)9-17-18-15/h1-9H,10H2,(H,19,20)
InChIKeyOHXQEZHOXRQQFE-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.62
Rot. Bonds4

About 4-(phthalazin-1-ylsulfanylmethyl)benzoic acid

4-(phthalazin-1-ylsulfanylmethyl)benzoic acid (PubChem CID 4092253) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(phthalazin-1-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(phthalazin-1-ylsulfanylmethyl)benzoic acid
PubChem CID4092253
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name4-(phthalazin-1-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2nncc3ccccc23)cc1
InChIInChI=1S/C16H12N2O2S/c19-16(20)12-7-5-11(6-8-12)10-21-15-14-4-2-1-3-13(14)9-17-18-15/h1-9H,10H2,(H,19,20)
InChIKeyOHXQEZHOXRQQFE-UHFFFAOYSA-N
XLogP3.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
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-(phthalazin-1-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(phthalazin-1-ylsulfanylmethyl)benzoic acid (CID 4092253) is 4-(phthalazin-1-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(phthalazin-1-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(phthalazin-1-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2nncc3ccccc23)cc1.
What is the InChIKey of 4-(phthalazin-1-ylsulfanylmethyl)benzoic acid?
The InChIKey is OHXQEZHOXRQQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-16(20)12-7-5-11(6-8-12)10-21-15-14-4-2-1-3-13(14)9-17-18-15/h1-9H,10H2,(H,19,20).
What are the key properties of 4-(phthalazin-1-ylsulfanylmethyl)benzoic acid?
4-(phthalazin-1-ylsulfanylmethyl)benzoic acid has a molecular weight of 296.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phthalazin-1-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 4092253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).