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

C30H19O8S2- — CID 59042731

IUPAC7-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
SMILESCC(/C=C/C1=C([O-])c2ccc3cc(O)ccc3c2S1(=O)=O)=C\C=C1\C(=O)c2ccc3cc(O)ccc3c2S1(=O)=O
InChIInChI=1S/C30H20O8S2/c1-16(2-12-25-27(33)23-8-4-17-14-19(31)6-10-21(17)29(23)39(25,35)36)3-13-26-28(34)24-9-5-18-15-20(32)7-11-22(18)30(24)40(26,37)38/h2-15,31-33H,1H3/p-1/b12-2+,16-3+,26-13-
InChIKeyGAUOWGSVTARDSV-SMUJAVIDSA-M
MW571.61 g/mol
LogP4.28
Rot. Bonds3

About 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

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 (PubChem CID 59042731) has the molecular formula C30H19O8S2- and a molecular weight of 571.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID59042731
Molecular FormulaC30H19O8S2-
Molecular Weight571.61 g/mol
Exact Mass571.05
IUPAC Name7-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
SMILESCC(/C=C/C1=C([O-])c2ccc3cc(O)ccc3c2S1(=O)=O)=C\C=C1\C(=O)c2ccc3cc(O)ccc3c2S1(=O)=O
InChIInChI=1S/C30H20O8S2/c1-16(2-12-25-27(33)23-8-4-17-14-19(31)6-10-21(17)29(23)39(25,35)36)3-13-26-28(34)24-9-5-18-15-20(32)7-11-22(18)30(24)40(26,37)38/h2-15,31-33H,1H3/p-1/b12-2+,16-3+,26-13-
InChIKeyGAUOWGSVTARDSV-SMUJAVIDSA-M
XLogP4.28
TPSA148.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 11775186
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CID 171849192
(14-Oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate
CID 171849211
(4-Acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate
CID 171849237
(4-Acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1,1-difluoroethanesulfonate
CID 175634166
6-hydroxy-5-(naphthalen-1-ylsulfanylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 22324704
1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)methyl]benzo[g][1]benzothiol-3-olate
CID 22974216
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1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[f][1]benzothiol-2-ylidene)methyl]benzo[f][1]benzothiol-3-olate
CID 23638642
(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
6-Hydroxy-2-prop-2-enoylpyrene-1,3-disulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(/C=C/C1=C([O-])c2ccc3cc(O)ccc3c2S1(=O)=O)=C\C=C1\C(=O)c2ccc3cc(O)ccc3c2S1(=O)=O.
What is the InChIKey of 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?
The InChIKey is GAUOWGSVTARDSV-SMUJAVIDSA-M. The full InChI is InChI=1S/C30H20O8S2/c1-16(2-12-25-27(33)23-8-4-17-14-19(31)6-10-21(17)29(23)39(25,35)36)3-13-26-28(34)24-9-5-18-15-20(32)7-11-22(18)30(24)40(26,37)38/h2-15,31-33H,1H3/p-1/b12-2+,16-3+,26-13-.
What are the key properties of 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?
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 has a molecular weight of 571.61 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59042731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).