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[1-Oxo-1-[4-(trifluoromethyl)anilino]pentan-3-yl] methanesulfonate

HCID 73154437
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCC(CC(=O)Nc1ccc(C(F)(F)F)cc1)OS(C)(=O)=O
InChIKey
KOQKGLMGDUFZJS-UHFFFAOYSA-N
Molecular formula
C13H16F3NO4S
Average molar mass
339.33 g/mol
Monoisotopic mass
339.07521365

Names & identifiers

Preferred name
[1-Oxo-1-[4-(trifluoromethyl)anilino]pentan-3-yl] methanesulfonate
IUPAC
[1-oxo-1-[4-(trifluoromethyl)anilino]pentan-3-yl] methanesulfonate

Database identifiers

PubChem CID
73154437

Properties

Computed structural properties

XLogP
2.3
Topological polar surface area
80.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
7
Rotatable bonds
6
Heavy atoms
22
Formal charge
0
Complexity
465

Related reactions

5 records
New reaction record
HRID 289965 reaction equation
HRID 289965As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 299293 reaction equation
HRID 299293As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 302503 reaction equation
HRID 302503As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 945836 reaction equation
HRID 945836As reactantValidation data from https://doi.org/10.1039/C8SC04228D
HRID 1215774 reaction equation
HRID 1215774As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes