(5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate

C17H12Br3NO4S — CID 91669725

IUPAC(5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate
SMILESCCOc1cc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)ccc1Br
InChIInChI=1S/C17H12Br3NO4S/c1-2-24-15-8-10(5-6-12(15)18)26(22,23)25-17-14(20)9-13(19)11-4-3-7-21-16(11)17/h3-9H,2H2,1H3
InChIKeyGVSDJPGLESQWAD-UHFFFAOYSA-N
MW566.07 g/mol
LogP5.69
Rot. Bonds5

About (5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate

(5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate (PubChem CID 91669725) has the molecular formula C17H12Br3NO4S and a molecular weight of 566.07 g/mol. Its IUPAC name is (5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate.

Molecular Properties

Compound Name(5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate
PubChem CID91669725
Molecular FormulaC17H12Br3NO4S
Molecular Weight566.07 g/mol
Exact Mass562.80
IUPAC Name(5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate
SMILESCCOc1cc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)ccc1Br
InChIInChI=1S/C17H12Br3NO4S/c1-2-24-15-8-10(5-6-12(15)18)26(22,23)25-17-14(20)9-13(19)11-4-3-7-21-16(11)17/h3-9H,2H2,1H3
InChIKeyGVSDJPGLESQWAD-UHFFFAOYSA-N
XLogP5.69
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate?
The IUPAC name of (5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate (CID 91669725) is (5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate.
What is the SMILES notation for (5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate?
The canonical SMILES for (5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate is CCOc1cc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)ccc1Br.
What is the InChIKey of (5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate?
The InChIKey is GVSDJPGLESQWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br3NO4S/c1-2-24-15-8-10(5-6-12(15)18)26(22,23)25-17-14(20)9-13(19)11-4-3-7-21-16(11)17/h3-9H,2H2,1H3.
What are the key properties of (5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate?
(5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate has a molecular weight of 566.07 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate is sourced from PubChem (CID 91669725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).