(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate

C20H15NO5S2 — CID 118968531

IUPAC(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)c2cccc3c(SCc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C20H15NO5S2/c1-28(24,25)26-21-19(22)15-9-5-8-14-17(11-10-16(18(14)15)20(21)23)27-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3
InChIKeyAJYINBHDVTWDOG-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.62
Rot. Bonds5

About (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate

(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate (PubChem CID 118968531) has the molecular formula C20H15NO5S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate.

Molecular Properties

Compound Name(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate
PubChem CID118968531
Molecular FormulaC20H15NO5S2
Molecular Weight413.48 g/mol
Exact Mass413.04
IUPAC Name(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)c2cccc3c(SCc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C20H15NO5S2/c1-28(24,25)26-21-19(22)15-9-5-8-14-17(11-10-16(18(14)15)20(21)23)27-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3
InChIKeyAJYINBHDVTWDOG-UHFFFAOYSA-N
XLogP3.62
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate?
The IUPAC name of (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate (CID 118968531) is (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate.
What is the SMILES notation for (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate?
The canonical SMILES for (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate is CS(=O)(=O)ON1C(=O)c2cccc3c(SCc4ccccc4)ccc(c23)C1=O.
What is the InChIKey of (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate?
The InChIKey is AJYINBHDVTWDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO5S2/c1-28(24,25)26-21-19(22)15-9-5-8-14-17(11-10-16(18(14)15)20(21)23)27-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3.
What are the key properties of (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate?
(6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate has a molecular weight of 413.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) methanesulfonate is sourced from PubChem (CID 118968531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).