2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione

C19H15NO4S — CID 162658519

IUPAC2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4c(cc3C2)C(=O)C=CC4=O)cc1
InChIInChI=1S/C19H15NO4S/c1-12-2-4-15(5-3-12)25(23,24)20-10-13-8-16-17(9-14(13)11-20)19(22)7-6-18(16)21/h2-9H,10-11H2,1H3
InChIKeyLIOYLGDLVNAZPJ-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.63
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione

2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione (PubChem CID 162658519) has the molecular formula C19H15NO4S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
PubChem CID162658519
Molecular FormulaC19H15NO4S
Molecular Weight353.40 g/mol
Exact Mass353.07
IUPAC Name2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4c(cc3C2)C(=O)C=CC4=O)cc1
InChIInChI=1S/C19H15NO4S/c1-12-2-4-15(5-3-12)25(23,24)20-10-13-8-16-17(9-14(13)11-20)19(22)7-6-18(16)21/h2-9H,10-11H2,1H3
InChIKeyLIOYLGDLVNAZPJ-UHFFFAOYSA-N
XLogP2.63
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione (CID 162658519) is 2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione is Cc1ccc(S(=O)(=O)N2Cc3cc4c(cc3C2)C(=O)C=CC4=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione?
The InChIKey is LIOYLGDLVNAZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S/c1-12-2-4-15(5-3-12)25(23,24)20-10-13-8-16-17(9-14(13)11-20)19(22)7-6-18(16)21/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione?
2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione has a molecular weight of 353.40 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione is sourced from PubChem (CID 162658519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).