2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid

C79H54O19S2 — CID 167554745

IUPAC2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid
SMILESO=C(O)C(=O)c1ccccc1.O=C(O)COc1ccc(C(=O)c2ccccc2)cc1.O=C(O)c1ccc(C(=O)c2ccccc2)cc1.O=C(O)c1ccc2sc3ccccc3c(=O)c2c1.O=C(O)c1cccc2c(=O)c3ccccc3sc12.O=C(O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C15H12O4.2C14H8O3S.2C14H10O3.C8H6O3/c16-14(17)10-19-13-8-6-12(7-9-13)15(18)11-4-2-1-3-5-11;15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17;15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13;15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;9-7(8(10)11)6-4-2-1-3-5-6/h1-9H,10H2,(H,16,17);2*1-7H,(H,16,17);2*1-9H,(H,16,17);1-5H,(H,10,11)
InChIKeyCWCXVOVSMKHGHO-UHFFFAOYSA-N
MW1371.42 g/mol
LogP14.79
Rot. Bonds15

About 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid

2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid (PubChem CID 167554745) has the molecular formula C79H54O19S2 and a molecular weight of 1371.42 g/mol. Its IUPAC name is 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid.

Molecular Properties

Compound Name2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid
PubChem CID167554745
Molecular FormulaC79H54O19S2
Molecular Weight1371.42 g/mol
Exact Mass1370.27
IUPAC Name2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid
SMILESO=C(O)C(=O)c1ccccc1.O=C(O)COc1ccc(C(=O)c2ccccc2)cc1.O=C(O)c1ccc(C(=O)c2ccccc2)cc1.O=C(O)c1ccc2sc3ccccc3c(=O)c2c1.O=C(O)c1cccc2c(=O)c3ccccc3sc12.O=C(O)c1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C15H12O4.2C14H8O3S.2C14H10O3.C8H6O3/c16-14(17)10-19-13-8-6-12(7-9-13)15(18)11-4-2-1-3-5-11;15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17;15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13;15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;9-7(8(10)11)6-4-2-1-3-5-6/h1-9H,10H2,(H,16,17);2*1-7H,(H,16,17);2*1-9H,(H,16,17);1-5H,(H,10,11)
InChIKeyCWCXVOVSMKHGHO-UHFFFAOYSA-N
XLogP14.79
TPSA335.45 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001371.42
LogP ≤ 514.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate
CID 159455197
7-fluoro-9-oxothioxanthene-4-carboxylic acid
CID 22917224
3-(9-oxothioxanthen-2-yl)oxypropanoic acid
CID 67352192
CID 157442056
CID 157442056
2-(3-methoxy-3-methyl-2-oxobutoxy)thioxanthen-9-one
CID 143687369
N,N-bis(2-hydroxyethyl)-2-(9-oxothioxanthen-2-yl)oxyacetamide
CID 58434152
diphenylmethanone;2-propan-2-ylthioxanthen-9-one
CID 158949201
9-oxothioxanthene-1,2-dicarboxylic acid
CID 19982995
2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-(4-carboxyphenyl)sulfanylbenzoic acid;4-iodobenzoic acid;9-oxothioxanthene-2-carboxylic acid;2-sulfanylbenzoic acid;sulfuric acid
CID 158363019
4-[2-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxy]ethoxy]benzoic acid;3-[[2-(dimethylcarbamoyl)-1-benzothiophen-3-yl]oxymethyl]benzoic acid
CID 158814075
benzoyl benzenecarboperoxoate;2,2-dimethyl-1-phenylpropan-1-one;diphenylmethanone;ethane;2-methylthioxanthen-9-one
CID 157450957

Frequently Asked Questions

What is the IUPAC name of 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid?
The IUPAC name of 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid (CID 167554745) is 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid.
What is the SMILES notation for 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid?
The canonical SMILES for 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid is O=C(O)C(=O)c1ccccc1.O=C(O)COc1ccc(C(=O)c2ccccc2)cc1.O=C(O)c1ccc(C(=O)c2ccccc2)cc1.O=C(O)c1ccc2sc3ccccc3c(=O)c2c1.O=C(O)c1cccc2c(=O)c3ccccc3sc12.O=C(O)c1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid?
The InChIKey is CWCXVOVSMKHGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4.2C14H8O3S.2C14H10O3.C8H6O3/c16-14(17)10-19-13-8-6-12(7-9-13)15(18)11-4-2-1-3-5-11;15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17;15-13-9-3-1-2-4-11(9)18-12-6-5-8(14(16)17)7-10(12)13;15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;9-7(8(10)11)6-4-2-1-3-5-6/h1-9H,10H2,(H,16,17);2*1-7H,(H,16,17);2*1-9H,(H,16,17);1-5H,(H,10,11).
What are the key properties of 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid?
2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid has a molecular weight of 1371.42 g/mol, XLogP of 14.79, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoylbenzoic acid;4-benzoylbenzoic acid;2-(4-benzoylphenoxy)acetic acid;2-oxo-2-phenylacetic acid;9-oxothioxanthene-2-carboxylic acid;9-oxothioxanthene-4-carboxylic acid is sourced from PubChem (CID 167554745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).