(2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate

C22H19NO4S — CID 50876427

IUPAC(2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2cc(C)nc3ccccc23)c2ccccc12
InChIInChI=1S/C22H19NO4S/c1-3-26-20-12-13-22(17-9-5-4-8-16(17)20)28(24,25)27-21-14-15(2)23-19-11-7-6-10-18(19)21/h4-14H,3H2,1-2H3
InChIKeyAQMSQGRRPFVXAL-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.86
Rot. Bonds5

About (2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate

(2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate (PubChem CID 50876427) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is (2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name(2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate
PubChem CID50876427
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name(2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2cc(C)nc3ccccc23)c2ccccc12
InChIInChI=1S/C22H19NO4S/c1-3-26-20-12-13-22(17-9-5-4-8-16(17)20)28(24,25)27-21-14-15(2)23-19-11-7-6-10-18(19)21/h4-14H,3H2,1-2H3
InChIKeyAQMSQGRRPFVXAL-UHFFFAOYSA-N
XLogP4.86
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.86
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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Related Compounds

(2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate
CID 3982638
(4-chloro-3-methylphenyl) 4-ethoxynaphthalene-1-sulfonate
CID 34119119
sodium;4-ethoxynaphthalene-1-sulfonic acid;hydride
CID 173109617
2-(2-methylquinolin-4-yl)oxyacetic acid
CID 658584
4-ethoxy-N-ethylnaphthalene-1-sulfonamide
CID 2235792
naphthalen-1-yl 4-ethoxy-2,5-dimethylbenzenesulfonate
CID 139016113
ethyl 2-methyl-2-(2-methylquinolin-4-yl)oxypropanoate
CID 142191892
N-tert-butyl-4-ethoxynaphthalene-1-sulfonamide
CID 66485755
pyridin-2-yl 4-propoxynaphthalene-1-sulfonate
CID 91758618
(5,7-dichloroquinolin-8-yl) 4-propoxynaphthalene-1-sulfonate
CID 146095902
4-ethoxy-N-(2-methylphenyl)naphthalene-1-sulfonamide
CID 165435904
2-bromo-4-ethoxyquinoline
CID 824618

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate?
The IUPAC name of (2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate (CID 50876427) is (2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate.
What is the SMILES notation for (2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate?
The canonical SMILES for (2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate is CCOc1ccc(S(=O)(=O)Oc2cc(C)nc3ccccc23)c2ccccc12.
What is the InChIKey of (2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate?
The InChIKey is AQMSQGRRPFVXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-3-26-20-12-13-22(17-9-5-4-8-16(17)20)28(24,25)27-21-14-15(2)23-19-11-7-6-10-18(19)21/h4-14H,3H2,1-2H3.
What are the key properties of (2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate?
(2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate has a molecular weight of 393.46 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-4-yl) 4-ethoxynaphthalene-1-sulfonate is sourced from PubChem (CID 50876427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).