2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate

C18H17NO4S — CID 102369873

IUPAC2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate
SMILESCOc1ccc(CCOS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C18H17NO4S/c1-22-16-9-7-14(8-10-16)11-13-23-24(20,21)17-6-2-4-15-5-3-12-19-18(15)17/h2-10,12H,11,13H2,1H3
InChIKeyDKQXWWZEGLJHJB-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.19
Rot. Bonds6

About 2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate

2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate (PubChem CID 102369873) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate
PubChem CID102369873
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate
SMILESCOc1ccc(CCOS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C18H17NO4S/c1-22-16-9-7-14(8-10-16)11-13-23-24(20,21)17-6-2-4-15-5-3-12-19-18(15)17/h2-10,12H,11,13H2,1H3
InChIKeyDKQXWWZEGLJHJB-UHFFFAOYSA-N
XLogP3.19
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.19
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 2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate (CID 102369873) is 2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate is COc1ccc(CCOS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate?
The InChIKey is DKQXWWZEGLJHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-22-16-9-7-14(8-10-16)11-13-23-24(20,21)17-6-2-4-15-5-3-12-19-18(15)17/h2-10,12H,11,13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate?
2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate has a molecular weight of 343.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl quinoline-8-sulfonate is sourced from PubChem (CID 102369873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).