(5,7-dichloroquinolin-8-yl) benzenesulfonate

C15H9Cl2NO3S — CID 2279090

IUPAC(5,7-dichloroquinolin-8-yl) benzenesulfonate
SMILESO=S(=O)(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccccc1
InChIInChI=1S/C15H9Cl2NO3S/c16-12-9-13(17)15(14-11(12)7-4-8-18-14)21-22(19,20)10-5-2-1-3-6-10/h1-9H
InChIKeyNWXUDPLHLOQDKE-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.31
Rot. Bonds3

About (5,7-dichloroquinolin-8-yl) benzenesulfonate

(5,7-dichloroquinolin-8-yl) benzenesulfonate (PubChem CID 2279090) has the molecular formula C15H9Cl2NO3S and a molecular weight of 354.21 g/mol. Its IUPAC name is (5,7-dichloroquinolin-8-yl) benzenesulfonate.

Molecular Properties

Compound Name(5,7-dichloroquinolin-8-yl) benzenesulfonate
PubChem CID2279090
Molecular FormulaC15H9Cl2NO3S
Molecular Weight354.21 g/mol
Exact Mass352.97
IUPAC Name(5,7-dichloroquinolin-8-yl) benzenesulfonate
SMILESO=S(=O)(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccccc1
InChIInChI=1S/C15H9Cl2NO3S/c16-12-9-13(17)15(14-11(12)7-4-8-18-14)21-22(19,20)10-5-2-1-3-6-10/h1-9H
InChIKeyNWXUDPLHLOQDKE-UHFFFAOYSA-N
XLogP4.31
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.31
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 (5,7-dichloroquinolin-8-yl) benzenesulfonate?
The IUPAC name of (5,7-dichloroquinolin-8-yl) benzenesulfonate (CID 2279090) is (5,7-dichloroquinolin-8-yl) benzenesulfonate.
What is the SMILES notation for (5,7-dichloroquinolin-8-yl) benzenesulfonate?
The canonical SMILES for (5,7-dichloroquinolin-8-yl) benzenesulfonate is O=S(=O)(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccccc1.
What is the InChIKey of (5,7-dichloroquinolin-8-yl) benzenesulfonate?
The InChIKey is NWXUDPLHLOQDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO3S/c16-12-9-13(17)15(14-11(12)7-4-8-18-14)21-22(19,20)10-5-2-1-3-6-10/h1-9H.
What are the key properties of (5,7-dichloroquinolin-8-yl) benzenesulfonate?
(5,7-dichloroquinolin-8-yl) benzenesulfonate has a molecular weight of 354.21 g/mol, XLogP of 4.31, 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) benzenesulfonate is sourced from PubChem (CID 2279090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).