methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate

C15H18FN3O5S — CID 118627361

IUPACmethyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(F)COS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C15H18FN3O5S/c1-11-3-5-13(6-4-11)25(21,22)24-10-12(16)7-8-19-9-14(17-18-19)15(20)23-2/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyRMWXLMDRYLNEHK-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.51
Rot. Bonds8

About methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate

methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate (PubChem CID 118627361) has the molecular formula C15H18FN3O5S and a molecular weight of 371.39 g/mol. Its IUPAC name is methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate
PubChem CID118627361
Molecular FormulaC15H18FN3O5S
Molecular Weight371.39 g/mol
Exact Mass371.10
IUPAC Namemethyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC(F)COS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C15H18FN3O5S/c1-11-3-5-13(6-4-11)25(21,22)24-10-12(16)7-8-19-9-14(17-18-19)15(20)23-2/h3-6,9,12H,7-8,10H2,1-2H3
InChIKeyRMWXLMDRYLNEHK-UHFFFAOYSA-N
XLogP1.51
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate (CID 118627361) is methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate is COC(=O)c1cn(CCC(F)COS(=O)(=O)c2ccc(C)cc2)nn1.
What is the InChIKey of methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate?
The InChIKey is RMWXLMDRYLNEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O5S/c1-11-3-5-13(6-4-11)25(21,22)24-10-12(16)7-8-19-9-14(17-18-19)15(20)23-2/h3-6,9,12H,7-8,10H2,1-2H3.
What are the key properties of methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate?
methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 1.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-fluoro-4-(4-methylphenyl)sulfonyloxybutyl]triazole-4-carboxylate is sourced from PubChem (CID 118627361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).