(5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate

C15H8Cl3NO3S — CID 91669666

IUPAC(5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c2cccnc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H8Cl3NO3S/c16-11-5-6-14(15-10(11)2-1-7-19-15)22-23(20,21)9-3-4-12(17)13(18)8-9/h1-8H
InChIKeyIVJBLUKKJSQIQU-UHFFFAOYSA-N
MW388.66 g/mol
LogP4.96
Rot. Bonds3

About (5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate

(5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate (PubChem CID 91669666) has the molecular formula C15H8Cl3NO3S and a molecular weight of 388.66 g/mol. Its IUPAC name is (5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate
PubChem CID91669666
Molecular FormulaC15H8Cl3NO3S
Molecular Weight388.66 g/mol
Exact Mass386.93
IUPAC Name(5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)c2cccnc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H8Cl3NO3S/c16-11-5-6-14(15-10(11)2-1-7-19-15)22-23(20,21)9-3-4-12(17)13(18)8-9/h1-8H
InChIKeyIVJBLUKKJSQIQU-UHFFFAOYSA-N
XLogP4.96
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.66
LogP ≤ 54.96
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) methanesulfonate
CID 86302357
(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 91669670
(5,7-dichloroquinolin-8-yl) benzenesulfonate
CID 2279090
(5-chloroquinolin-8-yl) morpholine-4-sulfonate
CID 11841630
CID 12945983
CID 12945983
(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate
CID 21240819
[5-(bromomethyl)quinolin-8-yl] benzenesulfonate
CID 10714644
5-chloroquinoline-8-sulfonyl chloride
CID 4206949
(4-pyridin-2-yloxyphenyl) 3,4-dichlorobenzenesulfonate
CID 24656910
(5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate
CID 4741373
5-chloro-8-(6-chlorohexoxy)quinoline
CID 55193642
5-chloro-8-(5-chloropentoxy)quinoline
CID 43348411

Frequently Asked Questions

What is the IUPAC name of (5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate?
The IUPAC name of (5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate (CID 91669666) is (5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for (5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate?
The canonical SMILES for (5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate is O=S(=O)(Oc1ccc(Cl)c2cccnc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate?
The InChIKey is IVJBLUKKJSQIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3NO3S/c16-11-5-6-14(15-10(11)2-1-7-19-15)22-23(20,21)9-3-4-12(17)13(18)8-9/h1-8H.
What are the key properties of (5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate?
(5-chloroquinolin-8-yl) 3,4-dichlorobenzenesulfonate has a molecular weight of 388.66 g/mol, XLogP of 4.96, 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) 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 91669666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).