7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one

C30H20O8S2 — CID 90994956

IUPAC7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one
SMILESCC(=CC=C1C(=O)c2ccc3cc(O)ccc3c2S1(=O)=O)CC=C1C(=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/h2,4-15,31-32H,3H2,1H3
InChIKeyRUUHAJAEMUBKEQ-UHFFFAOYSA-N
MW572.62 g/mol
LogP5.15
Rot. Bonds3

About 7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one

7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one (PubChem CID 90994956) has the molecular formula C30H20O8S2 and a molecular weight of 572.62 g/mol. Its IUPAC name is 7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one.

Molecular Properties

Compound Name7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one
PubChem CID90994956
Molecular FormulaC30H20O8S2
Molecular Weight572.62 g/mol
Exact Mass572.06
IUPAC Name7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one
SMILESCC(=CC=C1C(=O)c2ccc3cc(O)ccc3c2S1(=O)=O)CC=C1C(=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/h2,4-15,31-32H,3H2,1H3
InChIKeyRUUHAJAEMUBKEQ-UHFFFAOYSA-N
XLogP5.15
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 11775186
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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
1,1-dioxo-2-[(Z)-(1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)methyl]benzo[g][1]benzothiol-3-olate
CID 22974216
3-[2-Cyclopentyl-4-(2,3-dimethyl-naphtho[2,3-b]thiophen-4-yl)-phenoxysulfonyl]-benzoic acid
CID 23296006
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
CID 54242621
[4-(2-Hydroxyphenyl)-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-naphthalen-2-ylmethanone
CID 54515161
3-[5-Hydroxy-2-[4-hydroxy-2-[7-sulfo-4-(trioxidanylsulfanyl)naphthalene-2-carbonyl]phenyl]sulfonylbenzoyl]-6-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 58711234
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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one?
The IUPAC name of 7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one (CID 90994956) is 7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one.
What is the SMILES notation for 7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one?
The canonical SMILES for 7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one is CC(=CC=C1C(=O)c2ccc3cc(O)ccc3c2S1(=O)=O)CC=C1C(=O)c2ccc3cc(O)ccc3c2S1(=O)=O.
What is the InChIKey of 7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one?
The InChIKey is RUUHAJAEMUBKEQ-UHFFFAOYSA-N. 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/h2,4-15,31-32H,3H2,1H3.
What are the key properties of 7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one?
7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one has a molecular weight of 572.62 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one is sourced from PubChem (CID 90994956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).