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2-Cyano-2-(4-chlorophenyl)propyl methane sulfonate

HCID 23339869
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
CC(C#N)(COS(C)(=O)=O)c1ccc(Cl)cc1
InChIKey
XGSIMRNCMYYIBB-UHFFFAOYSA-N
Molecular formula
C11H12ClNO3S
Average molar mass
273.74 g/mol

Names & identifiers

Preferred name
2-Cyano-2-(4-chlorophenyl)propyl methane sulfonate
IUPAC
[2-(4-chlorophenyl)-2-cyanopropyl] methanesulfonate

Names & synonyms

SCHEMBL11477882XGSIMRNCMYYIBB-UHFFFAOYSA-N2-cyano-2-(4-chlorophenyl)propyl methane sulfonate

Database identifiers

PubChem CID
23339869

Properties

Computed structural properties

XLogP
2
Topological polar surface area
75.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
17
Formal charge
0
Complexity
400

Related reactions

3 records
New reaction record
HRID 28261 reaction equation
HRID 28261As productuspto-grants-1980_09
HRID 28262 reaction equation
HRID 28262As reactantuspto-grants-1980_09
HRID 179449 reaction equation
HRID 179449As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Compound notes

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