(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate

C21H17NO6S2 — CID 172563377

IUPAC(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate
SMILESCC(C)Sc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1ccccc1)C2=O
InChIInChI=1S/C21H17NO6S2/c1-13(2)29-18-12-11-17-19-15(18)9-6-10-16(19)20(23)22(21(17)24)28-30(25,26)27-14-7-4-3-5-8-14/h3-13H,1-2H3
InChIKeyDIDBLTCPHWFWQK-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.19
Rot. Bonds6

About (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate

(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate (PubChem CID 172563377) has the molecular formula C21H17NO6S2 and a molecular weight of 443.50 g/mol. Its IUPAC name is (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate.

Molecular Properties

Compound Name(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate
PubChem CID172563377
Molecular FormulaC21H17NO6S2
Molecular Weight443.50 g/mol
Exact Mass443.05
IUPAC Name(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate
SMILESCC(C)Sc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1ccccc1)C2=O
InChIInChI=1S/C21H17NO6S2/c1-13(2)29-18-12-11-17-19-15(18)9-6-10-16(19)20(23)22(21(17)24)28-30(25,26)27-14-7-4-3-5-8-14/h3-13H,1-2H3
InChIKeyDIDBLTCPHWFWQK-UHFFFAOYSA-N
XLogP4.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-Dioxo-2-(trifluoromethylsulfonyloxy)benzo[de]isoquinolin-6-yl]sulfanylethyl 2-methylbenzoate
CID 118968460
[6-[2-(2,4-Dimethylphenoxy)ethylsulfanyl]-1,3-dioxobenzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118968471
[1,3-Dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
CID 118968499
6-[2-(2,4-Dimethylphenoxy)ethylsulfanyl]-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
CID 129270658
6-(2-Phenylmethoxyethylsulfanyl)-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
CID 129270771
(1,3-Dioxobenzo[de]isoquinolin-2-yl) phenyl sulfite
CID 22947350
(6-Octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) benzenesulfonate
CID 89182050
(5-Octylsulfanyl-1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 89182095
(1,3-Dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
CID 118968487
(1,3-Dioxo-6-propylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
CID 118968509
(1,3-Dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) methanesulfonate
CID 118968510
2-(2-Methylsulfonyloxy-1,3-dioxobenzo[de]isoquinolin-6-yl)sulfanylethyl 2-methylbenzoate
CID 118968527

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate?
The IUPAC name of (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate (CID 172563377) is (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate.
What is the SMILES notation for (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate?
The canonical SMILES for (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate is CC(C)Sc1ccc2c3c(cccc13)C(=O)N(OS(=O)(=O)Oc1ccccc1)C2=O.
What is the InChIKey of (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate?
The InChIKey is DIDBLTCPHWFWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6S2/c1-13(2)29-18-12-11-17-19-15(18)9-6-10-16(19)20(23)22(21(17)24)28-30(25,26)27-14-7-4-3-5-8-14/h3-13H,1-2H3.
What are the key properties of (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate?
(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate has a molecular weight of 443.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate is sourced from PubChem (CID 172563377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).