benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene

C19H15NO7S2 — CID 68548548

IUPACbenzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene
SMILESCc1ccc(S(=O)(=O)S(=O)(=O)O)cc1.O=C1NC(=O)c2cccc3cccc1c23
InChIInChI=1S/C12H7NO2.C7H8O5S2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;1-6-2-4-7(5-3-6)13(8,9)14(10,11)12/h1-6H,(H,13,14,15);2-5H,1H3,(H,10,11,12)
InChIKeyXEZWBAAVZAKJHO-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.29
Rot. Bonds2

About benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene

benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene (PubChem CID 68548548) has the molecular formula C19H15NO7S2 and a molecular weight of 433.46 g/mol. Its IUPAC name is benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene.

Molecular Properties

Compound Namebenzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene
PubChem CID68548548
Molecular FormulaC19H15NO7S2
Molecular Weight433.46 g/mol
Exact Mass433.03
IUPAC Namebenzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene
SMILESCc1ccc(S(=O)(=O)S(=O)(=O)O)cc1.O=C1NC(=O)c2cccc3cccc1c23
InChIInChI=1S/C12H7NO2.C7H8O5S2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;1-6-2-4-7(5-3-6)13(8,9)14(10,11)12/h1-6H,(H,13,14,15);2-5H,1H3,(H,10,11,12)
InChIKeyXEZWBAAVZAKJHO-UHFFFAOYSA-N
XLogP2.29
TPSA134.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene?
The IUPAC name of benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene (CID 68548548) is benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene.
What is the SMILES notation for benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene?
The canonical SMILES for benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene is Cc1ccc(S(=O)(=O)S(=O)(=O)O)cc1.O=C1NC(=O)c2cccc3cccc1c23.
What is the InChIKey of benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene?
The InChIKey is XEZWBAAVZAKJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2.C7H8O5S2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;1-6-2-4-7(5-3-6)13(8,9)14(10,11)12/h1-6H,(H,13,14,15);2-5H,1H3,(H,10,11,12).
What are the key properties of benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene?
benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene has a molecular weight of 433.46 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[de]isoquinoline-1,3-dione;1-methyl-4-sulfosulfonylbenzene is sourced from PubChem (CID 68548548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).