5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid

C17H10O9 — CID 141440230

IUPAC5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
SMILESO=C(OC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H10O9/c18-13(19)9-6-11(15(22)23)12(7-10(9)14(20)21)17(25)26-16(24)8-4-2-1-3-5-8/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyGYSKTPZHAJBGNG-UHFFFAOYSA-N
MW358.26 g/mol
LogP1.78
Rot. Bonds5

About 5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid

5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid (PubChem CID 141440230) has the molecular formula C17H10O9 and a molecular weight of 358.26 g/mol. Its IUPAC name is 5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
PubChem CID141440230
Molecular FormulaC17H10O9
Molecular Weight358.26 g/mol
Exact Mass358.03
IUPAC Name5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
SMILESO=C(OC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H10O9/c18-13(19)9-6-11(15(22)23)12(7-10(9)14(20)21)17(25)26-16(24)8-4-2-1-3-5-8/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyGYSKTPZHAJBGNG-UHFFFAOYSA-N
XLogP1.78
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57485280
benzoyl benzoate;methylperoxymethane
CID 88758305
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
benzoyl 2-chlorobenzoate;3-chlorophthalic acid
CID 174368233
5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 90016896
benzoyl 2,5-dimethylbenzoate
CID 87941827
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
benzoyl benzoate;benzoyl chloride
CID 157050310
3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
benzoyloxycarbonylperoxyperoxycarbonyl benzoate
CID 54252769
benzoyl 4-benzoyloxy-2-hydroxybenzoate
CID 150466939
CID 174739089
CID 174739089

Frequently Asked Questions

What is the IUPAC name of 5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid (CID 141440230) is 5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid is O=C(OC(=O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid?
The InChIKey is GYSKTPZHAJBGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O9/c18-13(19)9-6-11(15(22)23)12(7-10(9)14(20)21)17(25)26-16(24)8-4-2-1-3-5-8/h1-7H,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid?
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid has a molecular weight of 358.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 141440230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).