ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate

C19H17NO5S — CID 19692169

IUPACethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17NO5S/c1-3-24-19(21)18-17(12-14-6-4-5-7-16(14)20-18)25-26(22,23)15-10-8-13(2)9-11-15/h4-12H,3H2,1-2H3
InChIKeyAWAHFDRYDUSDQG-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.49
Rot. Bonds5

About ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate

ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate (PubChem CID 19692169) has the molecular formula C19H17NO5S and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
PubChem CID19692169
Molecular FormulaC19H17NO5S
Molecular Weight371.41 g/mol
Exact Mass371.08
IUPAC Nameethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2cc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H17NO5S/c1-3-24-19(21)18-17(12-14-6-4-5-7-16(14)20-18)25-26(22,23)15-10-8-13(2)9-11-15/h4-12H,3H2,1-2H3
InChIKeyAWAHFDRYDUSDQG-UHFFFAOYSA-N
XLogP3.49
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
CID 87729422
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993012
ethyl 4-(4-bromophenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579674
ethyl 3-(4-methoxybenzoyl)quinoline-2-carboxylate
CID 176908691
ethyl 4-(4-ethoxyphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 18579654
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
ethyl 4-(3-chlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18579698
ethyl 4-(3-methylphenyl)sulfonyloxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7386777
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
ethyl 4-(4-bromophenyl)sulfonyloxy-1-(2-chlorophenyl)-6-oxopyridazine-3-carboxylate
CID 16874282

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate (CID 19692169) is ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate is CCOC(=O)c1nc2ccccc2cc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate?
The InChIKey is AWAHFDRYDUSDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S/c1-3-24-19(21)18-17(12-14-6-4-5-7-16(14)20-18)25-26(22,23)15-10-8-13(2)9-11-15/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate?
ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate is sourced from PubChem (CID 19692169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).