benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate

C15H16F3NO5S — CID 11143378

IUPACbenzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)25(21,22)24-13-9-5-2-6-10-19(13)14(20)23-11-12-7-3-1-4-8-12/h1,3-4,7-9H,2,5-6,10-11H2
InChIKeySPJLDGUWICDNEX-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.52
Rot. Bonds4

About benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate

benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 11143378) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID11143378
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Namebenzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)25(21,22)24-13-9-5-2-6-10-19(13)14(20)23-11-12-7-3-1-4-8-12/h1,3-4,7-9H,2,5-6,10-11H2
InChIKeySPJLDGUWICDNEX-UHFFFAOYSA-N
XLogP3.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 11143378) is benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is SPJLDGUWICDNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c16-15(17,18)25(21,22)24-13-9-5-2-6-10-19(13)14(20)23-11-12-7-3-1-4-8-12/h1,3-4,7-9H,2,5-6,10-11H2.
What are the key properties of benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate?
benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(trifluoromethylsulfonyloxy)-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 11143378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).