2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid

C16H12O4S — CID 12851401

IUPAC2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C16H12O4S/c17-14(9-15(18)16(19)20)12-3-1-10(2-4-12)11-5-7-13(21)8-6-11/h1-8,21H,9H2,(H,19,20)
InChIKeySKPGSBUDRRMBHT-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.87
Rot. Bonds5

About 2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid

2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid (PubChem CID 12851401) has the molecular formula C16H12O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid
PubChem CID12851401
Molecular FormulaC16H12O4S
Molecular Weight300.34 g/mol
Exact Mass300.05
IUPAC Name2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(-c2ccc(S)cc2)cc1
InChIInChI=1S/C16H12O4S/c17-14(9-15(18)16(19)20)12-3-1-10(2-4-12)11-5-7-13(21)8-6-11/h1-8,21H,9H2,(H,19,20)
InChIKeySKPGSBUDRRMBHT-UHFFFAOYSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid (CID 12851401) is 2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid is O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(S)cc2)cc1.
What is the InChIKey of 2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid?
The InChIKey is SKPGSBUDRRMBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4S/c17-14(9-15(18)16(19)20)12-3-1-10(2-4-12)11-5-7-13(21)8-6-11/h1-8,21H,9H2,(H,19,20).
What are the key properties of 2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid?
2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid has a molecular weight of 300.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[4-(4-sulfanylphenyl)phenyl]butanoic acid is sourced from PubChem (CID 12851401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).