(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate

C36H28N2O12S4 — CID 172563384

IUPAC(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
SMILESCC(C)Sc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5cc(SC(C)C)cc(c45)C3=O)c1)C2=O
InChIInChI=1S/C36H28N2O12S4/c1-19(2)51-25-14-21-8-5-12-27-31(21)29(17-25)35(41)37(33(27)39)49-53(43,44)47-23-10-7-11-24(16-23)48-54(45,46)50-38-34(40)28-13-6-9-22-15-26(52-20(3)4)18-30(32(22)28)36(38)42/h5-20H,1-4H3
InChIKeyMQYPQVNDBNIPJT-UHFFFAOYSA-N
MW808.89 g/mol
LogP6.70
Rot. Bonds12

About (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate

(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate (PubChem CID 172563384) has the molecular formula C36H28N2O12S4 and a molecular weight of 808.89 g/mol. Its IUPAC name is (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate.

Molecular Properties

Compound Name(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
PubChem CID172563384
Molecular FormulaC36H28N2O12S4
Molecular Weight808.89 g/mol
Exact Mass808.05
IUPAC Name(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
SMILESCC(C)Sc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5cc(SC(C)C)cc(c45)C3=O)c1)C2=O
InChIInChI=1S/C36H28N2O12S4/c1-19(2)51-25-14-21-8-5-12-27-31(21)29(17-25)35(41)37(33(27)39)49-53(43,44)47-23-10-7-11-24(16-23)48-54(45,46)50-38-34(40)28-13-6-9-22-15-26(52-20(3)4)18-30(32(22)28)36(38)42/h5-20H,1-4H3
InChIKeyMQYPQVNDBNIPJT-UHFFFAOYSA-N
XLogP6.70
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate with MolForge

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Related Compounds

(5-Hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563362
(1,3-Dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [4-(1,3-dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563368
(1,3-Dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate
CID 172563376
(1,3-Dioxo-6-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) phenyl sulfate
CID 172563377
Buta-1,3-diene;ethane;formaldehyde;(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563386
(5-Oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(5-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563394
(6-Hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(6-hex-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563398
(6-Oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl) [3-(6-oct-1-ynyl-1,3-dioxobenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate
CID 172563387

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
The IUPAC name of (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate (CID 172563384) is (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate.
What is the SMILES notation for (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
The canonical SMILES for (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate is CC(C)Sc1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)Oc1cccc(OS(=O)(=O)ON3C(=O)c4cccc5cc(SC(C)C)cc(c45)C3=O)c1)C2=O.
What is the InChIKey of (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
The InChIKey is MQYPQVNDBNIPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O12S4/c1-19(2)51-25-14-21-8-5-12-27-31(21)29(17-25)35(41)37(33(27)39)49-53(43,44)47-23-10-7-11-24(16-23)48-54(45,46)50-38-34(40)28-13-6-9-22-15-26(52-20(3)4)18-30(32(22)28)36(38)42/h5-20H,1-4H3.
What are the key properties of (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate?
(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate has a molecular weight of 808.89 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl) [3-(1,3-dioxo-5-propan-2-ylsulfanylbenzo[de]isoquinolin-2-yl)oxysulfonyloxyphenyl] sulfate is sourced from PubChem (CID 172563384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).