4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid

C19H14O5S — CID 54690966

IUPAC4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C19H14O5S/c20-15-10-16(13-6-8-14(9-7-13)18(21)22)24-19(23)17(15)25-11-12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22)
InChIKeyJKXWJXGTKZBEDD-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.00
Rot. Bonds5

About 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid

4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid (PubChem CID 54690966) has the molecular formula C19H14O5S and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid
PubChem CID54690966
Molecular FormulaC19H14O5S
Molecular Weight354.38 g/mol
Exact Mass354.06
IUPAC Name4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1
InChIInChI=1S/C19H14O5S/c20-15-10-16(13-6-8-14(9-7-13)18(21)22)24-19(23)17(15)25-11-12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22)
InChIKeyJKXWJXGTKZBEDD-UHFFFAOYSA-N
XLogP4.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid?
The IUPAC name of 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid (CID 54690966) is 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid?
The canonical SMILES for 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid is O=C(O)c1ccc(-c2cc(O)c(SCc3ccccc3)c(=O)o2)cc1.
What is the InChIKey of 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid?
The InChIKey is JKXWJXGTKZBEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O5S/c20-15-10-16(13-6-8-14(9-7-13)18(21)22)24-19(23)17(15)25-11-12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22).
What are the key properties of 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid?
4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid has a molecular weight of 354.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylsulfanyl-4-hydroxy-6-oxopyran-2-yl)benzoic acid is sourced from PubChem (CID 54690966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).