(6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate

C20H12ClNO5S — CID 23355558

IUPAC(6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Cl)c3c2C(=O)c2cnccc2C3=O)cc1
InChIInChI=1S/C20H12ClNO5S/c1-11-2-4-12(5-3-11)28(25,26)27-16-7-6-15(21)17-18(16)20(24)14-10-22-9-8-13(14)19(17)23/h2-10H,1H3
InChIKeyCATLQZMTOXMEAE-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.59
Rot. Bonds3

About (6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate

(6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate (PubChem CID 23355558) has the molecular formula C20H12ClNO5S and a molecular weight of 413.84 g/mol. Its IUPAC name is (6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate
PubChem CID23355558
Molecular FormulaC20H12ClNO5S
Molecular Weight413.84 g/mol
Exact Mass413.01
IUPAC Name(6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Cl)c3c2C(=O)c2cnccc2C3=O)cc1
InChIInChI=1S/C20H12ClNO5S/c1-11-2-4-12(5-3-11)28(25,26)27-16-7-6-15(21)17-18(16)20(24)14-10-22-9-8-13(14)19(17)23/h2-10H,1H3
InChIKeyCATLQZMTOXMEAE-UHFFFAOYSA-N
XLogP3.59
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate (CID 23355558) is (6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(Cl)c3c2C(=O)c2cnccc2C3=O)cc1.
What is the InChIKey of (6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate?
The InChIKey is CATLQZMTOXMEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClNO5S/c1-11-2-4-12(5-3-11)28(25,26)27-16-7-6-15(21)17-18(16)20(24)14-10-22-9-8-13(14)19(17)23/h2-10H,1H3.
What are the key properties of (6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate?
(6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate has a molecular weight of 413.84 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5,10-dioxobenzo[g]isoquinolin-9-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 23355558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).