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Methyl 2-phenylsulphenyl-4-trifluoromethylbenzoate

HCID 18977929
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1ccc(C(F)(F)F)cc1Sc1ccccc1
InChIKey
CAFCXMYRGUMLKF-UHFFFAOYSA-N
Molecular formula
C15H11F3O2S
Average molar mass
312.3 g/mol

Names & identifiers

Preferred name
Methyl 2-phenylsulphenyl-4-trifluoromethylbenzoate
IUPAC
methyl 2-phenylsulfanyl-4-(trifluoromethyl)benzoate

Names & synonyms

methyl 2-phenylsulphenyl-4-trifluoromethylbenzoateSCHEMBL8113878methyl 2-(phenylsulphenyl)-4-trifluoromethylbenzoate

Database identifiers

PubChem CID
18977929

Properties

Computed structural properties

XLogP
4.7
Topological polar surface area
51.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
4
Heavy atoms
21
Formal charge
0
Complexity
353

Related reactions

6 records
New reaction record
HRID 21454 reaction equation
HRID 21454As productuspto-grants-1995_06
HRID 184488 reaction equation
HRID 184488As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 1491574 reaction equation
HRID 1491574As productuspto-grants-1994_12
HRID 2122306 reaction equation
HRID 2122306As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)
HRID 2380201 reaction equation
HRID 2380201As productuspto-grants-1994_11
HRID 2393003 reaction equation
HRID 2393003As productuspto-grants-1998_09

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes