[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate

C22H19NO6S2 — CID 118968542

IUPAC[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)c2cccc3c(SCCOCc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C22H19NO6S2/c1-31(26,27)29-23-21(24)17-9-5-8-16-19(11-10-18(20(16)17)22(23)25)30-13-12-28-14-15-6-3-2-4-7-15/h2-11H,12-14H2,1H3
InChIKeyCHVGGJXOYGNESG-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.64
Rot. Bonds8

About [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate

[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate (PubChem CID 118968542) has the molecular formula C22H19NO6S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate
PubChem CID118968542
Molecular FormulaC22H19NO6S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC Name[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate
SMILESCS(=O)(=O)ON1C(=O)c2cccc3c(SCCOCc4ccccc4)ccc(c23)C1=O
InChIInChI=1S/C22H19NO6S2/c1-31(26,27)29-23-21(24)17-9-5-8-16-19(11-10-18(20(16)17)22(23)25)30-13-12-28-14-15-6-3-2-4-7-15/h2-11H,12-14H2,1H3
InChIKeyCHVGGJXOYGNESG-UHFFFAOYSA-N
XLogP3.64
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate?
The IUPAC name of [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate (CID 118968542) is [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate.
What is the SMILES notation for [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate?
The canonical SMILES for [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate is CS(=O)(=O)ON1C(=O)c2cccc3c(SCCOCc4ccccc4)ccc(c23)C1=O.
What is the InChIKey of [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate?
The InChIKey is CHVGGJXOYGNESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S2/c1-31(26,27)29-23-21(24)17-9-5-8-16-19(11-10-18(20(16)17)22(23)25)30-13-12-28-14-15-6-3-2-4-7-15/h2-11H,12-14H2,1H3.
What are the key properties of [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate?
[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate has a molecular weight of 457.53 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] methanesulfonate is sourced from PubChem (CID 118968542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).