methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate

C26H25NO6S — CID 169086261

IUPACmethyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCCOS(=O)(=O)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H25NO6S/c1-31-26(28)25-24(32-19-21-11-5-2-6-12-21)17-16-23(27-25)15-9-4-10-18-33-34(29,30)20-22-13-7-3-8-14-22/h2-3,5-8,11-14,16-17H,4,10,18-20H2,1H3
InChIKeyIXQAYRVZUMALJX-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.13
Rot. Bonds10

About methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate

methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 169086261) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
PubChem CID169086261
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Namemethyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
SMILESCOC(=O)c1nc(C#CCCCOS(=O)(=O)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H25NO6S/c1-31-26(28)25-24(32-19-21-11-5-2-6-12-21)17-16-23(27-25)15-9-4-10-18-33-34(29,30)20-22-13-7-3-8-14-22/h2-3,5-8,11-14,16-17H,4,10,18-20H2,1H3
InChIKeyIXQAYRVZUMALJX-UHFFFAOYSA-N
XLogP4.13
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.13
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-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate (CID 169086261) is methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate is COC(=O)c1nc(C#CCCCOS(=O)(=O)Cc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is IXQAYRVZUMALJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-31-26(28)25-24(32-19-21-11-5-2-6-12-21)17-16-23(27-25)15-9-4-10-18-33-34(29,30)20-22-13-7-3-8-14-22/h2-3,5-8,11-14,16-17H,4,10,18-20H2,1H3.
What are the key properties of methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate?
methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 479.55 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-benzylsulfonyloxypent-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 169086261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).