5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C12H11F3NO5S- — CID 154461651

IUPAC5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESO=C([O-])N1CCc2ccccc2C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)22(19,20)21-10-7-16(11(17)18)6-5-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,17,18)/p-1
InChIKeyCVYFGLBXANFHNM-UHFFFAOYSA-M
MW338.28 g/mol
LogP0.80
Rot. Bonds2

About 5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 154461651) has the molecular formula C12H11F3NO5S- and a molecular weight of 338.28 g/mol. Its IUPAC name is 5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Name5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID154461651
Molecular FormulaC12H11F3NO5S-
Molecular Weight338.28 g/mol
Exact Mass338.03
IUPAC Name5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESO=C([O-])N1CCc2ccccc2C(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)22(19,20)21-10-7-16(11(17)18)6-5-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,17,18)/p-1
InChIKeyCVYFGLBXANFHNM-UHFFFAOYSA-M
XLogP0.80
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 50.80
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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Related Compounds

3,4-dihydro-1H-isochromen-4-yl trifluoromethanesulfonate
CID 107149907
3,4-dihydro-2H-chromen-2-yl trifluoromethanesulfonate
CID 19028100
[2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]carbamic acid
CID 140516727
1-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylic acid
CID 158841095
2-(2,3-dihydro-1H-inden-1-yloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070332
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 78426240
[(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 97257915
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
CID 69439727
2,3-dihydro-1H-inden-1-yl 2,2-dimethylpropanoate
CID 10262840
2-bromo-1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 949223

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of 5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 154461651) is 5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for 5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for 5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is O=C([O-])N1CCc2ccccc2C(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is CVYFGLBXANFHNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12F3NO5S/c13-12(14,15)22(19,20)21-10-7-16(11(17)18)6-5-8-3-1-2-4-9(8)10/h1-4,10H,5-7H2,(H,17,18)/p-1.
What are the key properties of 5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 338.28 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethylsulfonyloxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 154461651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).