3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid

C12H13F3NO5S+ — CID 87338293

IUPAC3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid
SMILESO=C(O)[N+]1(OS(=O)(=O)C(F)(F)F)CCc2ccccc2CC1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)22(19,20)21-16(11(17)18)7-5-9-3-1-2-4-10(9)6-8-16/h1-4H,5-8H2/p+1
InChIKeyGYESIMVSBKWHDL-UHFFFAOYSA-O
MW340.30 g/mol
LogP2.06
Rot. Bonds2

About 3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid

3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid (PubChem CID 87338293) has the molecular formula C12H13F3NO5S+ and a molecular weight of 340.30 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid
PubChem CID87338293
Molecular FormulaC12H13F3NO5S+
Molecular Weight340.30 g/mol
Exact Mass340.05
IUPAC Name3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid
SMILESO=C(O)[N+]1(OS(=O)(=O)C(F)(F)F)CCc2ccccc2CC1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)22(19,20)21-16(11(17)18)7-5-9-3-1-2-4-10(9)6-8-16/h1-4H,5-8H2/p+1
InChIKeyGYESIMVSBKWHDL-UHFFFAOYSA-O
XLogP2.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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bis(1,2,3,4-tetrahydroisoquinoline);bis(2,2,2-trifluoroacetic acid)
CID 171932237
[dimethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 12977680
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
10H-benzo[b][1]benziodinin-5-yl trifluoromethanesulfonate
CID 162412345
CID 164863138
CID 164863138
trifluoromethylsulfonyl benzoate
CID 11064956
8,9-dihydro-7H-benzo[7]annulen-5-yl trifluoromethanesulfonate
CID 11833200
3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
CID 19028100
(2-trimethylsilyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 11268138
[cyclopropyl(diphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 14202578

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid?
The IUPAC name of 3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid (CID 87338293) is 3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid?
The canonical SMILES for 3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid is O=C(O)[N+]1(OS(=O)(=O)C(F)(F)F)CCc2ccccc2CC1.
What is the InChIKey of 3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid?
The InChIKey is GYESIMVSBKWHDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12F3NO5S/c13-12(14,15)22(19,20)21-16(11(17)18)7-5-9-3-1-2-4-10(9)6-8-16/h1-4H,5-8H2/p+1.
What are the key properties of 3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid?
3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid has a molecular weight of 340.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepin-3-ium-3-carboxylic acid is sourced from PubChem (CID 87338293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).