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

C16H15NO5S2 — CID 118968509

IUPAC(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
SMILESCCCSc1ccc2c3c(cccc13)C(=O)N(OS(C)(=O)=O)C2=O
InChIInChI=1S/C16H15NO5S2/c1-3-9-23-13-8-7-12-14-10(13)5-4-6-11(14)15(18)17(16(12)19)22-24(2,20)21/h4-8H,3,9H2,1-2H3
InChIKeyQENFKWDODOAEPS-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.83
Rot. Bonds5

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

(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate (PubChem CID 118968509) has the molecular formula C16H15NO5S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
PubChem CID118968509
Molecular FormulaC16H15NO5S2
Molecular Weight365.43 g/mol
Exact Mass365.04
IUPAC Name(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
SMILESCCCSc1ccc2c3c(cccc13)C(=O)N(OS(C)(=O)=O)C2=O
InChIInChI=1S/C16H15NO5S2/c1-3-9-23-13-8-7-12-14-10(13)5-4-6-11(14)15(18)17(16(12)19)22-24(2,20)21/h4-8H,3,9H2,1-2H3
InChIKeyQENFKWDODOAEPS-UHFFFAOYSA-N
XLogP2.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.83
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 (1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate?
The IUPAC name of (1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate (CID 118968509) is (1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate.
What is the SMILES notation for (1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate?
The canonical SMILES for (1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate is CCCSc1ccc2c3c(cccc13)C(=O)N(OS(C)(=O)=O)C2=O.
What is the InChIKey of (1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate?
The InChIKey is QENFKWDODOAEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S2/c1-3-9-23-13-8-7-12-14-10(13)5-4-6-11(14)15(18)17(16(12)19)22-24(2,20)21/h4-8H,3,9H2,1-2H3.
What are the key properties of (1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate?
(1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate has a molecular weight of 365.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate is sourced from PubChem (CID 118968509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).