2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid

C30H22O14S — CID 167616535

IUPAC2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid
SMILESCC(=O)C1(C(C)=O)OC2=C(C(=O)c3ccccc3C2=O)C1O.CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.O=S(=O)(O)O
InChIInChI=1S/C16H12O6.C14H8O4.H2O4S/c1-7(17)16(8(2)18)15(21)11-12(19)9-5-3-4-6-10(9)13(20)14(11)22-16;1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11;1-5(2,3)4/h3-6,15,21H,1-2H3;2-6H,1H3;(H2,1,2,3,4)
InChIKeyPBBORNQYVSZQKV-UHFFFAOYSA-N
MW638.56 g/mol
LogP2.23
Rot. Bonds3

About 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid

2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid (PubChem CID 167616535) has the molecular formula C30H22O14S and a molecular weight of 638.56 g/mol. Its IUPAC name is 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid.

Molecular Properties

Compound Name2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid
PubChem CID167616535
Molecular FormulaC30H22O14S
Molecular Weight638.56 g/mol
Exact Mass638.07
IUPAC Name2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid
SMILESCC(=O)C1(C(C)=O)OC2=C(C(=O)c3ccccc3C2=O)C1O.CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.O=S(=O)(O)O
InChIInChI=1S/C16H12O6.C14H8O4.H2O4S/c1-7(17)16(8(2)18)15(21)11-12(19)9-5-3-4-6-10(9)13(20)14(11)22-16;1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11;1-5(2,3)4/h3-6,15,21H,1-2H3;2-6H,1H3;(H2,1,2,3,4)
InChIKeyPBBORNQYVSZQKV-UHFFFAOYSA-N
XLogP2.23
TPSA236.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid with MolForge

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Related Compounds

4,9-dioxobenzo[f][1]benzofuran-2-carboxylic acid
CID 58260130
2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione
CID 159036694
tert-butyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022524
2-(4-ethylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
CID 155515077
2-propanoyloxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129022158
2-methylpropyl (Z)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-hydroxyprop-2-enoate
CID 118584436
2-acetyl-7-chloro-5-hydroxybenzo[f][1]benzofuran-4,9-dione
CID 134544093
oxan-4-yl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 126741228
2-propoxyethyl 3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
CID 129088934
2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]benzo[f][1]benzofuran-4,9-dione
CID 155535701
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
CID 66561261
[3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoyl]oxymethyl benzoate
CID 118584439

Frequently Asked Questions

What is the IUPAC name of 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid?
The IUPAC name of 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid (CID 167616535) is 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid.
What is the SMILES notation for 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid?
The canonical SMILES for 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid is CC(=O)C1(C(C)=O)OC2=C(C(=O)c3ccccc3C2=O)C1O.CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O.O=S(=O)(O)O.
What is the InChIKey of 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid?
The InChIKey is PBBORNQYVSZQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6.C14H8O4.H2O4S/c1-7(17)16(8(2)18)15(21)11-12(19)9-5-3-4-6-10(9)13(20)14(11)22-16;1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11;1-5(2,3)4/h3-6,15,21H,1-2H3;2-6H,1H3;(H2,1,2,3,4).
What are the key properties of 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid?
2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid has a molecular weight of 638.56 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylbenzo[f][1]benzofuran-4,9-dione;2,2-diacetyl-3-hydroxy-3H-benzo[f][1]benzofuran-4,9-dione;sulfuric acid is sourced from PubChem (CID 167616535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).