(6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate

C17H14ClNO4S — CID 71671351

IUPAC(6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccnc3ccc(Cl)cc23)cc1
InChIInChI=1S/C17H14ClNO4S/c1-2-22-13-4-6-14(7-5-13)24(20,21)23-17-9-10-19-16-8-3-12(18)11-15(16)17/h3-11H,2H2,1H3
InChIKeyONFNUODQLXAZCV-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.05
Rot. Bonds5

About (6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate

(6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate (PubChem CID 71671351) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is (6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate.

Molecular Properties

Compound Name(6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate
PubChem CID71671351
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name(6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccnc3ccc(Cl)cc23)cc1
InChIInChI=1S/C17H14ClNO4S/c1-2-22-13-4-6-14(7-5-13)24(20,21)23-17-9-10-19-16-8-3-12(18)11-15(16)17/h3-11H,2H2,1H3
InChIKeyONFNUODQLXAZCV-UHFFFAOYSA-N
XLogP4.05
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.05
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 (6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate?
The IUPAC name of (6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate (CID 71671351) is (6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate.
What is the SMILES notation for (6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate?
The canonical SMILES for (6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate is CCOc1ccc(S(=O)(=O)Oc2ccnc3ccc(Cl)cc23)cc1.
What is the InChIKey of (6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate?
The InChIKey is ONFNUODQLXAZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c1-2-22-13-4-6-14(7-5-13)24(20,21)23-17-9-10-19-16-8-3-12(18)11-15(16)17/h3-11H,2H2,1H3.
What are the key properties of (6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate?
(6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate has a molecular weight of 363.82 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloroquinolin-4-yl) 4-ethoxybenzenesulfonate is sourced from PubChem (CID 71671351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).