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

C19H19NO6S — CID 162785903

IUPACmethyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCOS(C)(=O)=O)ccc1OCc1ccccc1
InChIInChI=1S/C19H19NO6S/c1-24-19(21)18-17(25-14-15-8-4-3-5-9-15)12-11-16(20-18)10-6-7-13-26-27(2,22)23/h3-5,8-9,11-12H,7,13-14H2,1-2H3
InChIKeyUOCOTWVJLKQOLV-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.16
Rot. Bonds7

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

methyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 162785903) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
PubChem CID162785903
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Namemethyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCOS(C)(=O)=O)ccc1OCc1ccccc1
InChIInChI=1S/C19H19NO6S/c1-24-19(21)18-17(25-14-15-8-4-3-5-9-15)12-11-16(20-18)10-6-7-13-26-27(2,22)23/h3-5,8-9,11-12H,7,13-14H2,1-2H3
InChIKeyUOCOTWVJLKQOLV-UHFFFAOYSA-N
XLogP2.16
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate (CID 162785903) is methyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1nc(C#CCCOS(C)(=O)=O)ccc1OCc1ccccc1.
What is the InChIKey of methyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is UOCOTWVJLKQOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-24-19(21)18-17(25-14-15-8-4-3-5-9-15)12-11-16(20-18)10-6-7-13-26-27(2,22)23/h3-5,8-9,11-12H,7,13-14H2,1-2H3.
What are the key properties of methyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
methyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methylsulfonyloxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 162785903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).