1,4-bis(benzylsulfonyl)anthracene-9,10-dione

C28H20O6S2 — CID 141242164

IUPAC1,4-bis(benzylsulfonyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(S(=O)(=O)Cc3ccccc3)ccc(S(=O)(=O)Cc3ccccc3)c21
InChIInChI=1S/C28H20O6S2/c29-27-21-13-7-8-14-22(21)28(30)26-24(36(33,34)18-20-11-5-2-6-12-20)16-15-23(25(26)27)35(31,32)17-19-9-3-1-4-10-19/h1-16H,17-18H2
InChIKeyWUUCKRPTXFYYLI-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.41
Rot. Bonds6

About 1,4-bis(benzylsulfonyl)anthracene-9,10-dione

1,4-bis(benzylsulfonyl)anthracene-9,10-dione (PubChem CID 141242164) has the molecular formula C28H20O6S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1,4-bis(benzylsulfonyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(benzylsulfonyl)anthracene-9,10-dione
PubChem CID141242164
Molecular FormulaC28H20O6S2
Molecular Weight516.60 g/mol
Exact Mass516.07
IUPAC Name1,4-bis(benzylsulfonyl)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(S(=O)(=O)Cc3ccccc3)ccc(S(=O)(=O)Cc3ccccc3)c21
InChIInChI=1S/C28H20O6S2/c29-27-21-13-7-8-14-22(21)28(30)26-24(36(33,34)18-20-11-5-2-6-12-20)16-15-23(25(26)27)35(31,32)17-19-9-3-1-4-10-19/h1-16H,17-18H2
InChIKeyWUUCKRPTXFYYLI-UHFFFAOYSA-N
XLogP4.41
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1,4-dibenzylanthracene-9,10-dione;1,5-dibenzylanthracene-9,10-dione
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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(benzylsulfonyl)anthracene-9,10-dione?
The IUPAC name of 1,4-bis(benzylsulfonyl)anthracene-9,10-dione (CID 141242164) is 1,4-bis(benzylsulfonyl)anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(benzylsulfonyl)anthracene-9,10-dione?
The canonical SMILES for 1,4-bis(benzylsulfonyl)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(S(=O)(=O)Cc3ccccc3)ccc(S(=O)(=O)Cc3ccccc3)c21.
What is the InChIKey of 1,4-bis(benzylsulfonyl)anthracene-9,10-dione?
The InChIKey is WUUCKRPTXFYYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O6S2/c29-27-21-13-7-8-14-22(21)28(30)26-24(36(33,34)18-20-11-5-2-6-12-20)16-15-23(25(26)27)35(31,32)17-19-9-3-1-4-10-19/h1-16H,17-18H2.
What are the key properties of 1,4-bis(benzylsulfonyl)anthracene-9,10-dione?
1,4-bis(benzylsulfonyl)anthracene-9,10-dione has a molecular weight of 516.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(benzylsulfonyl)anthracene-9,10-dione is sourced from PubChem (CID 141242164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).