8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione

C20H12O5S — CID 118707760

IUPAC8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione
SMILESCOc1ccc(C(=O)c2cc3c(s2)C(=O)c2c(O)cccc2C3=O)cc1
InChIInChI=1S/C20H12O5S/c1-25-11-7-5-10(6-8-11)17(22)15-9-13-18(23)12-3-2-4-14(21)16(12)19(24)20(13)26-15/h2-9,21H,1H3
InChIKeyLUOAPPNWWKQHMS-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.47
Rot. Bonds3

About 8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione

8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione (PubChem CID 118707760) has the molecular formula C20H12O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is 8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione.

Molecular Properties

Compound Name8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione
PubChem CID118707760
Molecular FormulaC20H12O5S
Molecular Weight364.38 g/mol
Exact Mass364.04
IUPAC Name8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione
SMILESCOc1ccc(C(=O)c2cc3c(s2)C(=O)c2c(O)cccc2C3=O)cc1
InChIInChI=1S/C20H12O5S/c1-25-11-7-5-10(6-8-11)17(22)15-9-13-18(23)12-3-2-4-14(21)16(12)19(24)20(13)26-15/h2-9,21H,1H3
InChIKeyLUOAPPNWWKQHMS-UHFFFAOYSA-N
XLogP3.47
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione?
The IUPAC name of 8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione (CID 118707760) is 8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione.
What is the SMILES notation for 8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione?
The canonical SMILES for 8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione is COc1ccc(C(=O)c2cc3c(s2)C(=O)c2c(O)cccc2C3=O)cc1.
What is the InChIKey of 8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione?
The InChIKey is LUOAPPNWWKQHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5S/c1-25-11-7-5-10(6-8-11)17(22)15-9-13-18(23)12-3-2-4-14(21)16(12)19(24)20(13)26-15/h2-9,21H,1H3.
What are the key properties of 8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione?
8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione has a molecular weight of 364.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-(4-methoxybenzoyl)benzo[f][1]benzothiole-4,9-dione is sourced from PubChem (CID 118707760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).