2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate

C14H7O6S- — CID 123834934

IUPAC2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate
SMILESCC(=O)c1oc2c(c1S(=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H8O6S/c1-6(15)12-14(21(18)19)9-10(16)7-4-2-3-5-8(7)11(17)13(9)20-12/h2-5H,1H3,(H,18,19)/p-1
InChIKeyKRAAZHJHEGTMMB-UHFFFAOYSA-M
MW303.27 g/mol
LogP1.50
Rot. Bonds2

About 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate

2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate (PubChem CID 123834934) has the molecular formula C14H7O6S- and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate.

Molecular Properties

Compound Name2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate
PubChem CID123834934
Molecular FormulaC14H7O6S-
Molecular Weight303.27 g/mol
Exact Mass303.00
IUPAC Name2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate
SMILESCC(=O)c1oc2c(c1S(=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H8O6S/c1-6(15)12-14(21(18)19)9-10(16)7-4-2-3-5-8(7)11(17)13(9)20-12/h2-5H,1H3,(H,18,19)/p-1
InChIKeyKRAAZHJHEGTMMB-UHFFFAOYSA-M
XLogP1.50
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-acetylbenzo[f][1]benzofuran-4,9-dione;2-acetyl-3-(bromomethyl)benzo[f][1]benzofuran-4,9-dione
CID 159036694
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-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
18-hydroxy-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),4,6,8,14(19),15,17,20-nonaene-3,10-dione
CID 70133265
methyl 2-(chloromethyl)-4,9-dioxobenzo[f][1]benzofuran-3-carboxylate
CID 118300484
anthracene-9,10-dione;methylsulfinylmethane
CID 158383413
N,3-dimethyl-4,5-dioxobenzo[g][1]benzofuran-2-carboxamide
CID 175902717
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
2-hydroxynaphtho[3,2-b][1]benzofuran-6,11-dione
CID 58171393
2-amino-3-(4-methylphenyl)benzo[f][1]benzofuran-4,9-dione
CID 102362269
2-acetyl-1-hydroxyanthracene-9,10-dione
CID 12033048
2-methyl-3-(morpholine-4-carbonyl)benzo[f][1]benzofuran-4,9-dione
CID 1382504

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate?
The IUPAC name of 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate (CID 123834934) is 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate.
What is the SMILES notation for 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate?
The canonical SMILES for 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate is CC(=O)c1oc2c(c1S(=O)[O-])C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate?
The InChIKey is KRAAZHJHEGTMMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8O6S/c1-6(15)12-14(21(18)19)9-10(16)7-4-2-3-5-8(7)11(17)13(9)20-12/h2-5H,1H3,(H,18,19)/p-1.
What are the key properties of 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate?
2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate has a molecular weight of 303.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,9-dioxobenzo[f][1]benzofuran-3-sulfinate is sourced from PubChem (CID 123834934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).