[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate

C23H21NO6S2 — CID 118968529

IUPAC[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate
SMILESCc1ccc(OCCSc2ccc3c4c(cccc24)C(=O)N(OS(C)(=O)=O)C3=O)c(C)c1
InChIInChI=1S/C23H21NO6S2/c1-14-7-9-19(15(2)13-14)29-11-12-31-20-10-8-18-21-16(20)5-4-6-17(21)22(25)24(23(18)26)30-32(3,27)28/h4-10,13H,11-12H2,1-3H3
InChIKeyGJTIZVMGFJWUPM-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.11
Rot. Bonds7

About [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate

[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate (PubChem CID 118968529) has the molecular formula C23H21NO6S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate
PubChem CID118968529
Molecular FormulaC23H21NO6S2
Molecular Weight471.56 g/mol
Exact Mass471.08
IUPAC Name[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate
SMILESCc1ccc(OCCSc2ccc3c4c(cccc24)C(=O)N(OS(C)(=O)=O)C3=O)c(C)c1
InChIInChI=1S/C23H21NO6S2/c1-14-7-9-19(15(2)13-14)29-11-12-31-20-10-8-18-21-16(20)5-4-6-17(21)22(25)24(23(18)26)30-32(3,27)28/h4-10,13H,11-12H2,1-3H3
InChIKeyGJTIZVMGFJWUPM-UHFFFAOYSA-N
XLogP4.11
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.11
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 [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate?
The IUPAC name of [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate (CID 118968529) is [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate.
What is the SMILES notation for [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate?
The canonical SMILES for [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate is Cc1ccc(OCCSc2ccc3c4c(cccc24)C(=O)N(OS(C)(=O)=O)C3=O)c(C)c1.
What is the InChIKey of [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate?
The InChIKey is GJTIZVMGFJWUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S2/c1-14-7-9-19(15(2)13-14)29-11-12-31-20-10-8-18-21-16(20)5-4-6-17(21)22(25)24(23(18)26)30-32(3,27)28/h4-10,13H,11-12H2,1-3H3.
What are the key properties of [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate?
[6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate has a molecular weight of 471.56 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2,4-dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] methanesulfonate is sourced from PubChem (CID 118968529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).