(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate

C17H12BrCl2NO3S — CID 21210191

IUPAC(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c(C)cc1Br
InChIInChI=1S/C17H12BrCl2NO3S/c1-9-7-15(10(2)6-12(9)18)25(22,23)24-17-14(20)8-13(19)11-4-3-5-21-16(11)17/h3-8H,1-2H3
InChIKeyCOKKXNUMWXRAIK-UHFFFAOYSA-N
MW461.16 g/mol
LogP5.69
Rot. Bonds3

About (5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate

(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate (PubChem CID 21210191) has the molecular formula C17H12BrCl2NO3S and a molecular weight of 461.16 g/mol. Its IUPAC name is (5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate
PubChem CID21210191
Molecular FormulaC17H12BrCl2NO3S
Molecular Weight461.16 g/mol
Exact Mass458.91
IUPAC Name(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c(C)cc1Br
InChIInChI=1S/C17H12BrCl2NO3S/c1-9-7-15(10(2)6-12(9)18)25(22,23)24-17-14(20)8-13(19)11-4-3-5-21-16(11)17/h3-8H,1-2H3
InChIKeyCOKKXNUMWXRAIK-UHFFFAOYSA-N
XLogP5.69
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.16
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 91669670
(5,7-dichloroquinolin-8-yl) 2-methyl-5-propan-2-ylbenzenesulfonate
CID 21210320
(5,7-dichloroquinolin-8-yl) benzenesulfonate
CID 2279090
(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate
CID 21240819
(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate
CID 146095902
7-bromo-5-chloro-8-methoxyquinoline
CID 58763008
(5,7-dichloroquinolin-8-yl) 2-bromobenzoate
CID 4196759
(5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate
CID 35203632
5-bromo-8-methoxy-7-methylquinoline
CID 90145888
8-[(2S)-butan-2-yl]oxy-5,7-dichloroquinoline
CID 100613714
(5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate
CID 146095943
(5-chloroquinolin-8-yl) methanesulfonate
CID 86302357

Frequently Asked Questions

What is the IUPAC name of (5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate?
The IUPAC name of (5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate (CID 21210191) is (5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate.
What is the SMILES notation for (5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate?
The canonical SMILES for (5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate is Cc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c(C)cc1Br.
What is the InChIKey of (5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate?
The InChIKey is COKKXNUMWXRAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2NO3S/c1-9-7-15(10(2)6-12(9)18)25(22,23)24-17-14(20)8-13(19)11-4-3-5-21-16(11)17/h3-8H,1-2H3.
What are the key properties of (5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate?
(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate has a molecular weight of 461.16 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 21210191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).