(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate

C17H13BrClNO3S — CID 91669670

IUPAC(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)cc1Br
InChIInChI=1S/C17H13BrClNO3S/c1-10-8-11(2)16(9-13(10)18)24(21,22)23-15-6-5-14(19)12-4-3-7-20-17(12)15/h3-9H,1-2H3
InChIKeyLHSUWFIPOFODET-UHFFFAOYSA-N
MW426.72 g/mol
LogP5.04
Rot. Bonds3

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

(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate (PubChem CID 91669670) has the molecular formula C17H13BrClNO3S and a molecular weight of 426.72 g/mol. Its IUPAC name is (5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate
PubChem CID91669670
Molecular FormulaC17H13BrClNO3S
Molecular Weight426.72 g/mol
Exact Mass424.95
IUPAC Name(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)cc1Br
InChIInChI=1S/C17H13BrClNO3S/c1-10-8-11(2)16(9-13(10)18)24(21,22)23-15-6-5-14(19)12-4-3-7-20-17(12)15/h3-9H,1-2H3
InChIKeyLHSUWFIPOFODET-UHFFFAOYSA-N
XLogP5.04
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.72
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of (5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate?
The IUPAC name of (5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate (CID 91669670) is (5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate.
What is the SMILES notation for (5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate?
The canonical SMILES for (5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)cc1Br.
What is the InChIKey of (5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate?
The InChIKey is LHSUWFIPOFODET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO3S/c1-10-8-11(2)16(9-13(10)18)24(21,22)23-15-6-5-14(19)12-4-3-7-20-17(12)15/h3-9H,1-2H3.
What are the key properties of (5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate?
(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate has a molecular weight of 426.72 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 91669670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).