2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione

C42H30O13S2 — CID 159082472

IUPAC2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)c1oc2c(c1S(=O)(=O)c1ccccc1)C(=O)c1ccccc1C2=O.COC(C)(OC)c1oc2c(c1S(=O)(=O)c1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18O7S.C20H12O6S/c1-22(27-2,28-3)21-20(30(25,26)13-9-5-4-6-10-13)16-17(23)14-11-7-8-12-15(14)18(24)19(16)29-21;1-11(21)18-20(27(24,25)12-7-3-2-4-8-12)15-16(22)13-9-5-6-10-14(13)17(23)19(15)26-18/h4-12H,1-3H3;2-10H,1H3
InChIKeyKBAKHUAPNSQFRD-UHFFFAOYSA-N
MW806.82 g/mol
LogP6.44
Rot. Bonds8

About 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione

2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 159082472) has the molecular formula C42H30O13S2 and a molecular weight of 806.82 g/mol. Its IUPAC name is 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID159082472
Molecular FormulaC42H30O13S2
Molecular Weight806.82 g/mol
Exact Mass806.11
IUPAC Name2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione
SMILESCC(=O)c1oc2c(c1S(=O)(=O)c1ccccc1)C(=O)c1ccccc1C2=O.COC(C)(OC)c1oc2c(c1S(=O)(=O)c1ccccc1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H18O7S.C20H12O6S/c1-22(27-2,28-3)21-20(30(25,26)13-9-5-4-6-10-13)16-17(23)14-11-7-8-12-15(14)18(24)19(16)29-21;1-11(21)18-20(27(24,25)12-7-3-2-4-8-12)15-16(22)13-9-5-6-10-14(13)17(23)19(15)26-18/h4-12H,1-3H3;2-10H,1H3
InChIKeyKBAKHUAPNSQFRD-UHFFFAOYSA-N
XLogP6.44
TPSA198.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.82
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione with MolForge

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Related Compounds

methyl 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate;methyl 2-(1,1-dimethoxyethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
CID 157110792
2-(1-hydroxy-1-methoxyethyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzo[f][1]benzofuran-4,9-dione
CID 144900904
2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate
CID 123834934
1-[3-(benzenesulfonyl)benzo[f][1]benzofuran-2-yl]ethanone
CID 129245021
2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione
CID 159036694
3-(3,4-dimethoxybenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
CID 1046630
methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
CID 118300484
1-[5-(benzenesulfonyl)furan-2-yl]ethanone
CID 71339201
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
1,3-diamino-2-methoxy-4-(4-methylphenyl)sulfonylanthracene-9,10-dione
CID 70535648
benzene;benzenesulfonylbenzene;ethane;methoxymethane
CID 158977372
3-(4-bromobenzoyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
CID 3337957

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione (CID 159082472) is 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione is CC(=O)c1oc2c(c1S(=O)(=O)c1ccccc1)C(=O)c1ccccc1C2=O.COC(C)(OC)c1oc2c(c1S(=O)(=O)c1ccccc1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is KBAKHUAPNSQFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O7S.C20H12O6S/c1-22(27-2,28-3)21-20(30(25,26)13-9-5-4-6-10-13)16-17(23)14-11-7-8-12-15(14)18(24)19(16)29-21;1-11(21)18-20(27(24,25)12-7-3-2-4-8-12)15-16(22)13-9-5-6-10-14(13)17(23)19(15)26-18/h4-12H,1-3H3;2-10H,1H3.
What are the key properties of 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione?
2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 806.82 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(benzenesulfonyl)benzo[f][1]benzofuran-4,9-dione;3-(benzenesulfonyl)-2-(1,1-dimethoxyethyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 159082472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).