quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate

C17H14BrNO4S — CID 26945835

IUPACquinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Oc1cccc2cccnc12
InChIInChI=1S/C17H14BrNO4S/c1-2-22-14-9-8-13(18)11-16(14)24(20,21)23-15-7-3-5-12-6-4-10-19-17(12)15/h3-11H,2H2,1H3
InChIKeyGRPHUCUKKLFODN-UHFFFAOYSA-N
MW408.27 g/mol
LogP4.16
Rot. Bonds5

About quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate

quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate (PubChem CID 26945835) has the molecular formula C17H14BrNO4S and a molecular weight of 408.27 g/mol. Its IUPAC name is quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate.

Molecular Properties

Compound Namequinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
PubChem CID26945835
Molecular FormulaC17H14BrNO4S
Molecular Weight408.27 g/mol
Exact Mass406.98
IUPAC Namequinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Oc1cccc2cccnc12
InChIInChI=1S/C17H14BrNO4S/c1-2-22-14-9-8-13(18)11-16(14)24(20,21)23-15-7-3-5-12-6-4-10-19-17(12)15/h3-11H,2H2,1H3
InChIKeyGRPHUCUKKLFODN-UHFFFAOYSA-N
XLogP4.16
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 54.16
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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Related Compounds

(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
CID 91669650
5-bromo-2-ethoxy-N-(2-quinolin-8-ylethyl)benzenesulfonamide
CID 16615074
(5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate
CID 146095943
(2-ethoxyphenyl) 5-bromo-2-fluorobenzenesulfonate
CID 52821043
5-bromo-2-ethoxy-N-naphthalen-1-ylbenzenesulfonamide
CID 2394336
quinolin-8-yl 3-bromo-4-ethoxybenzoate
CID 1104066
quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526896
(2-methoxyphenyl) quinoline-8-sulfonate
CID 15944591
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
quinolin-8-yl 2,6-difluorobenzenesulfonate
CID 30325132
2-[4-(5-bromo-2-ethoxyphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2377022

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate?
The IUPAC name of quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate (CID 26945835) is quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate.
What is the SMILES notation for quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate?
The canonical SMILES for quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate is CCOc1ccc(Br)cc1S(=O)(=O)Oc1cccc2cccnc12.
What is the InChIKey of quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate?
The InChIKey is GRPHUCUKKLFODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4S/c1-2-22-14-9-8-13(18)11-16(14)24(20,21)23-15-7-3-5-12-6-4-10-19-17(12)15/h3-11H,2H2,1H3.
What are the key properties of quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate?
quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate has a molecular weight of 408.27 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate is sourced from PubChem (CID 26945835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).