2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate

C23H19NO7S2 — CID 118968527

IUPAC2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCSc1ccc2c3c(cccc13)C(=O)N(OS(C)(=O)=O)C2=O
InChIInChI=1S/C23H19NO7S2/c1-14-6-3-4-7-15(14)23(27)30-12-13-32-19-11-10-18-20-16(19)8-5-9-17(20)21(25)24(22(18)26)31-33(2,28)29/h3-11H,12-13H2,1-2H3
InChIKeyIMLJYSJGWWLJQU-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.58
Rot. Bonds7

About 2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate

2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate (PubChem CID 118968527) has the molecular formula C23H19NO7S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate.

Molecular Properties

Compound Name2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate
PubChem CID118968527
Molecular FormulaC23H19NO7S2
Molecular Weight485.54 g/mol
Exact Mass485.06
IUPAC Name2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCSc1ccc2c3c(cccc13)C(=O)N(OS(C)(=O)=O)C2=O
InChIInChI=1S/C23H19NO7S2/c1-14-6-3-4-7-15(14)23(27)30-12-13-32-19-11-10-18-20-16(19)8-5-9-17(20)21(25)24(22(18)26)31-33(2,28)29/h3-11H,12-13H2,1-2H3
InChIKeyIMLJYSJGWWLJQU-UHFFFAOYSA-N
XLogP3.58
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate?
The IUPAC name of 2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate (CID 118968527) is 2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate.
What is the SMILES notation for 2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate?
The canonical SMILES for 2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate is Cc1ccccc1C(=O)OCCSc1ccc2c3c(cccc13)C(=O)N(OS(C)(=O)=O)C2=O.
What is the InChIKey of 2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate?
The InChIKey is IMLJYSJGWWLJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO7S2/c1-14-6-3-4-7-15(14)23(27)30-12-13-32-19-11-10-18-20-16(19)8-5-9-17(20)21(25)24(22(18)26)31-33(2,28)29/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate?
2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate has a molecular weight of 485.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate is sourced from PubChem (CID 118968527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).