methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate

C20H21NO6S — CID 169086260

IUPACmethyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCC(C)OS(C)(=O)=O)ccc1OCc1ccccc1
InChIInChI=1S/C20H21NO6S/c1-15(27-28(3,23)24)8-7-11-17-12-13-18(19(21-17)20(22)25-2)26-14-16-9-5-4-6-10-16/h4-6,9-10,12-13,15H,8,14H2,1-3H3
InChIKeyOWWPVAYSKLPUAY-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.55
Rot. Bonds7

About methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate

methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 169086260) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
PubChem CID169086260
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Namemethyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCC(C)OS(C)(=O)=O)ccc1OCc1ccccc1
InChIInChI=1S/C20H21NO6S/c1-15(27-28(3,23)24)8-7-11-17-12-13-18(19(21-17)20(22)25-2)26-14-16-9-5-4-6-10-16/h4-6,9-10,12-13,15H,8,14H2,1-3H3
InChIKeyOWWPVAYSKLPUAY-UHFFFAOYSA-N
XLogP2.55
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate (CID 169086260) is methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1nc(C#CCC(C)OS(C)(=O)=O)ccc1OCc1ccccc1.
What is the InChIKey of methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is OWWPVAYSKLPUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-15(27-28(3,23)24)8-7-11-17-12-13-18(19(21-17)20(22)25-2)26-14-16-9-5-4-6-10-16/h4-6,9-10,12-13,15H,8,14H2,1-3H3.
What are the key properties of methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 169086260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).