2-Mercapto-4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]benzenepropanoic acid, methyl ester

HCID 86742004
NotesReactions
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)CCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1S
InChIKey
YBELVLMBQPQXGB-UHFFFAOYSA-N
Molecular formula
C13H12F6O3S
Average molar mass
362.29 g/mol

Names & identifiers

Preferred name
2-Mercapto-4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]benzenepropanoic acid, methyl ester
IUPAC
methyl 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-sulfanylphenyl]propanoate

Names & synonyms

2-mercapto-4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]benzenepropanoic acid, methyl ester

Database identifiers

PubChem CID
86742004

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
47.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
10
Rotatable bonds
5
Heavy atoms
23

Related reactions

1 records
New reaction record

Compound notes

Loading…