methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate

C18H21NO5S — CID 135067691

IUPACmethyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)nc(C(C)(C)C)c1
InChIInChI=1S/C18H21NO5S/c1-12-6-8-14(9-7-12)25(21,22)24-16-11-13(17(20)23-5)10-15(19-16)18(2,3)4/h6-11H,1-5H3
InChIKeyOPLJNPKPNQXUMB-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.24
Rot. Bonds4

About methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate

methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate (PubChem CID 135067691) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate
PubChem CID135067691
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namemethyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate
SMILESCOC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)nc(C(C)(C)C)c1
InChIInChI=1S/C18H21NO5S/c1-12-6-8-14(9-7-12)25(21,22)24-16-11-13(17(20)23-5)10-15(19-16)18(2,3)4/h6-11H,1-5H3
InChIKeyOPLJNPKPNQXUMB-UHFFFAOYSA-N
XLogP3.24
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.24
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

methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
methyl 2-tert-butylquinoline-6-carboxylate
CID 57458162
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617
dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate
CID 14548452
4-methoxycarbonyl-6-methyl-2-(4-methylphenyl)sulfonyloxybenzene-1,3-dicarboxylic acid
CID 174480719
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid
CID 91259632
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate?
The IUPAC name of methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate (CID 135067691) is methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate is COC(=O)c1cc(OS(=O)(=O)c2ccc(C)cc2)nc(C(C)(C)C)c1.
What is the InChIKey of methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate?
The InChIKey is OPLJNPKPNQXUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-6-8-14(9-7-12)25(21,22)24-16-11-13(17(20)23-5)10-15(19-16)18(2,3)4/h6-11H,1-5H3.
What are the key properties of methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate?
methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-6-(4-methylphenyl)sulfonyloxypyridine-4-carboxylate is sourced from PubChem (CID 135067691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).