(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate

C22H17Cl2NO4S — CID 146095902

IUPAC(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate
SMILESCCCOc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c2ccccc12
InChIInChI=1S/C22H17Cl2NO4S/c1-2-12-28-19-9-10-20(15-7-4-3-6-14(15)19)30(26,27)29-22-18(24)13-17(23)16-8-5-11-25-21(16)22/h3-11,13H,2,12H2,1H3
InChIKeyNDOYAGPFBUWUIQ-UHFFFAOYSA-N
MW462.35 g/mol
LogP6.25
Rot. Bonds6

About (5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate

(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate (PubChem CID 146095902) has the molecular formula C22H17Cl2NO4S and a molecular weight of 462.35 g/mol. Its IUPAC name is (5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate
PubChem CID146095902
Molecular FormulaC22H17Cl2NO4S
Molecular Weight462.35 g/mol
Exact Mass461.03
IUPAC Name(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate
SMILESCCCOc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c2ccccc12
InChIInChI=1S/C22H17Cl2NO4S/c1-2-12-28-19-9-10-20(15-7-4-3-6-14(15)19)30(26,27)29-22-18(24)13-17(23)16-8-5-11-25-21(16)22/h3-11,13H,2,12H2,1H3
InChIKeyNDOYAGPFBUWUIQ-UHFFFAOYSA-N
XLogP6.25
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 56.25
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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Frequently Asked Questions

What is the IUPAC name of (5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate?
The IUPAC name of (5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate (CID 146095902) is (5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate.
What is the SMILES notation for (5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate?
The canonical SMILES for (5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate is CCCOc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c2ccccc12.
What is the InChIKey of (5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate?
The InChIKey is NDOYAGPFBUWUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4S/c1-2-12-28-19-9-10-20(15-7-4-3-6-14(15)19)30(26,27)29-22-18(24)13-17(23)16-8-5-11-25-21(16)22/h3-11,13H,2,12H2,1H3.
What are the key properties of (5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate?
(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate has a molecular weight of 462.35 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate is sourced from PubChem (CID 146095902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).