3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one

C25H14O6S2 — CID 54245407

IUPAC3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one
SMILESO=C1C(=CC2C(=O)c3c(ccc4ccccc34)S2(=O)=O)S(=O)(=O)c2ccc3ccccc3c21
InChIInChI=1S/C25H14O6S2/c26-24-20(32(28,29)18-11-9-14-5-1-3-7-16(14)22(18)24)13-21-25(27)23-17-8-4-2-6-15(17)10-12-19(23)33(21,30)31/h1-13,20H
InChIKeyQSYCYWSRKPDGDO-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.89
Rot. Bonds1

About 3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one

3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one (PubChem CID 54245407) has the molecular formula C25H14O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one.

Molecular Properties

Compound Name3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one
PubChem CID54245407
Molecular FormulaC25H14O6S2
Molecular Weight474.52 g/mol
Exact Mass474.02
IUPAC Name3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one
SMILESO=C1C(=CC2C(=O)c3c(ccc4ccccc34)S2(=O)=O)S(=O)(=O)c2ccc3ccccc3c21
InChIInChI=1S/C25H14O6S2/c26-24-20(32(28,29)18-11-9-14-5-1-3-7-16(14)22(18)24)13-21-25(27)23-17-8-4-2-6-15(17)10-12-19(23)33(21,30)31/h1-13,20H
InChIKeyQSYCYWSRKPDGDO-UHFFFAOYSA-N
XLogP3.89
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 958588
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AC1Mellb
CID 2857248
3-((4-Methylphenyl)sulfonyl)-1-(2-naphthyl)-1-propanone
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Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one?
The IUPAC name of 3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one (CID 54245407) is 3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one.
What is the SMILES notation for 3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one?
The canonical SMILES for 3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one is O=C1C(=CC2C(=O)c3c(ccc4ccccc34)S2(=O)=O)S(=O)(=O)c2ccc3ccccc3c21.
What is the InChIKey of 3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one?
The InChIKey is QSYCYWSRKPDGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14O6S2/c26-24-20(32(28,29)18-11-9-14-5-1-3-7-16(14)22(18)24)13-21-25(27)23-17-8-4-2-6-15(17)10-12-19(23)33(21,30)31/h1-13,20H.
What are the key properties of 3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one?
3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one has a molecular weight of 474.52 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one is sourced from PubChem (CID 54245407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).