ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate

C15H27N3O5S — CID 122187944

IUPACethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCCCCCCOS(C)(=O)=O)nn1
InChIInChI=1S/C15H27N3O5S/c1-3-22-15(19)14-13-18(17-16-14)11-9-7-5-4-6-8-10-12-23-24(2,20)21/h13H,3-12H2,1-2H3
InChIKeyOYWIFTFXIUJAJV-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.16
Rot. Bonds13

About ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate

ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate (PubChem CID 122187944) has the molecular formula C15H27N3O5S and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate
PubChem CID122187944
Molecular FormulaC15H27N3O5S
Molecular Weight361.46 g/mol
Exact Mass361.17
IUPAC Nameethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCCCCCCOS(C)(=O)=O)nn1
InChIInChI=1S/C15H27N3O5S/c1-3-22-15(19)14-13-18(17-16-14)11-9-7-5-4-6-8-10-12-23-24(2,20)21/h13H,3-12H2,1-2H3
InChIKeyOYWIFTFXIUJAJV-UHFFFAOYSA-N
XLogP2.16
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(12-iodododecyl)triazole-4-carboxylate
CID 122187955
Methyl 1-octyl-1H-1,2,3-triazole-4-carboxylate
CID 12179815
Methyl 1-decyltriazole-4-carboxylate
CID 102261652
Ethyl 1-(12-methylsulfonyloxydodecyl)triazole-4-carboxylate
CID 122187949
Ethyl 1-(6-methylsulfonyloxyhexyl)triazole-4-carboxylate
CID 122187953
Ethyl 1-(9-iodononyl)triazole-4-carboxylate
CID 122187954
Methyl 1-tridecyltriazole-4-carboxylate
CID 129909390
Methyl 1-nonyltriazole-4-carboxylate
CID 113776392
Methyl 1-(5-ethoxy-5-oxopentyl)triazole-4-carboxylate
CID 101345848
2-(4-Methoxycarbonyltriazol-1-yl)octanoic acid
CID 12033804
Ethyl 1-octyltriazole-4-carboxylate
CID 44477786
Sodium 3-(4-ethoxycarbonyltriazol-1-yl)propyl sulfate
CID 134965205

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate (CID 122187944) is ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate is CCOC(=O)c1cn(CCCCCCCCCOS(C)(=O)=O)nn1.
What is the InChIKey of ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate?
The InChIKey is OYWIFTFXIUJAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5S/c1-3-22-15(19)14-13-18(17-16-14)11-9-7-5-4-6-8-10-12-23-24(2,20)21/h13H,3-12H2,1-2H3.
What are the key properties of ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate?
ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 2.16, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(9-methylsulfonyloxynonyl)triazole-4-carboxylate is sourced from PubChem (CID 122187944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).