4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid

C8H10F3NO5S — CID 22625689

IUPAC4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid
SMILESO=C(O)N1CCC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO5S/c9-8(10,11)18(15,16)17-6-2-1-4-12(5-3-6)7(13)14/h2H,1,3-5H2,(H,13,14)
InChIKeyWBAXRCOTZKZXBF-UHFFFAOYSA-N
MW289.23 g/mol
LogP1.51
Rot. Bonds2

About 4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid

4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid (PubChem CID 22625689) has the molecular formula C8H10F3NO5S and a molecular weight of 289.23 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid
PubChem CID22625689
Molecular FormulaC8H10F3NO5S
Molecular Weight289.23 g/mol
Exact Mass289.02
IUPAC Name4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid
SMILESO=C(O)N1CCC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO5S/c9-8(10,11)18(15,16)17-6-2-1-4-12(5-3-6)7(13)14/h2H,1,3-5H2,(H,13,14)
InChIKeyWBAXRCOTZKZXBF-UHFFFAOYSA-N
XLogP1.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid?
The IUPAC name of 4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid (CID 22625689) is 4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid?
The canonical SMILES for 4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid is O=C(O)N1CCC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid?
The InChIKey is WBAXRCOTZKZXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO5S/c9-8(10,11)18(15,16)17-6-2-1-4-12(5-3-6)7(13)14/h2H,1,3-5H2,(H,13,14).
What are the key properties of 4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid?
4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid has a molecular weight of 289.23 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydroazepine-1-carboxylic acid is sourced from PubChem (CID 22625689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).