(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate

C19H13NO5S — CID 2264449

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C19H13NO5S/c1-12-8-10-14(11-9-12)26(23,24)25-20-18(21)15-6-2-4-13-5-3-7-16(17(13)15)19(20)22/h2-11H,1H3
InChIKeyBKQXXLVXLSREHB-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.06
Rot. Bonds3

About (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate

(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate (PubChem CID 2264449) has the molecular formula C19H13NO5S and a molecular weight of 367.38 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
PubChem CID2264449
Molecular FormulaC19H13NO5S
Molecular Weight367.38 g/mol
Exact Mass367.05
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIInChI=1S/C19H13NO5S/c1-12-8-10-14(11-9-12)26(23,24)25-20-18(21)15-6-2-4-13-5-3-7-16(17(13)15)19(20)22/h2-11H,1H3
InChIKeyBKQXXLVXLSREHB-UHFFFAOYSA-N
XLogP3.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate (CID 2264449) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
The InChIKey is BKQXXLVXLSREHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5S/c1-12-8-10-14(11-9-12)26(23,24)25-20-18(21)15-6-2-4-13-5-3-7-16(17(13)15)19(20)22/h2-11H,1H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate has a molecular weight of 367.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2264449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).