1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate

C25H13O6S2- — CID 23638642

IUPAC1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate
SMILESO=C1/C(=C/C2=C([O-])c3cc4ccccc4cc3S2(=O)=O)S(=O)(=O)c2cc3ccccc3cc21
InChIInChI=1S/C25H14O6S2/c26-24-18-9-14-5-1-3-7-16(14)11-20(18)32(28,29)22(24)13-23-25(27)19-10-15-6-2-4-8-17(15)12-21(19)33(23,30)31/h1-13,26H/p-1/b23-13-
InChIKeyZTZOOFREEJYMBC-QRVIBDJDSA-M
MW473.51 g/mol
LogP3.36
Rot. Bonds1

About 1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate

1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate (PubChem CID 23638642) has the molecular formula C25H13O6S2- and a molecular weight of 473.51 g/mol. Its IUPAC name is 1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate.

Molecular Properties

Compound Name1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate
PubChem CID23638642
Molecular FormulaC25H13O6S2-
Molecular Weight473.51 g/mol
Exact Mass473.02
IUPAC Name1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate
SMILESO=C1/C(=C/C2=C([O-])c3cc4ccccc4cc3S2(=O)=O)S(=O)(=O)c2cc3ccccc3cc21
InChIInChI=1S/C25H14O6S2/c26-24-18-9-14-5-1-3-7-16(14)11-20(18)32(28,29)22(24)13-23-25(27)19-10-15-6-2-4-8-17(15)12-21(19)33(23,30)31/h1-13,26H/p-1/b23-13-
InChIKeyZTZOOFREEJYMBC-QRVIBDJDSA-M
XLogP3.36
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.36
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

Spiro[2,1lambda4-benzoxathiole-1,2'-3-oxa-2lambda4-thiatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-3,4'-dione
CID 397818
12,12-Dioxo-12lambda6-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylic acid
CID 2345874
(2Z)-2-[(3-methyl-1,1-dioxobenzo[f][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[f][1]benzothiol-3-one
CID 20643597
(2Z)-2-[(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)methylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one
CID 20643598
6-[(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]naphthalene-1-carboxylic acid
CID 22120175
(2Z)-2-[(3-hydroxy-1,1-dioxo-6-phenyl-1-benzothiophen-2-yl)methylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 22974172
1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)methyl]benzo[g][1]benzothiol-3-olate
CID 22974216
4-(Benzenesulfonyl)naphtho[2,3-c]furan-1,3-dione
CID 53729630
(2Z)-7-hydroxy-2-[(2E,4E)-5-(7-hydroxy-3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)-3-methylpenta-2,4-dienylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one
CID 53747606
3,3-Dioxo-2-[(1,3,3-trioxobenzo[e][1]benzothiol-2-yl)methylidene]benzo[e][1]benzothiol-1-one
CID 54245407
7-hydroxy-2-[(1E,3E,5Z)-5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpenta-1,3-dienyl]-1,1-dioxobenzo[g][1]benzothiol-3-olate
CID 59042731
2-[(1E,3Z,5Z)-3-benzoyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate
CID 59061717

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate?
The IUPAC name of 1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate (CID 23638642) is 1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate.
What is the SMILES notation for 1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate?
The canonical SMILES for 1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate is O=C1/C(=C/C2=C([O-])c3cc4ccccc4cc3S2(=O)=O)S(=O)(=O)c2cc3ccccc3cc21.
What is the InChIKey of 1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate?
The InChIKey is ZTZOOFREEJYMBC-QRVIBDJDSA-M. The full InChI is InChI=1S/C25H14O6S2/c26-24-18-9-14-5-1-3-7-16(14)11-20(18)32(28,29)22(24)13-23-25(27)19-10-15-6-2-4-8-17(15)12-21(19)33(23,30)31/h1-13,26H/p-1/b23-13-.
What are the key properties of 1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate?
1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate has a molecular weight of 473.51 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate is sourced from PubChem (CID 23638642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).