S-(Trifluoromethyl) 4-methylbenzene-1-sulfonothioate
Basic information
- CAS
15223-20-8- Standard SMILES
Cc1ccc(S(=O)(=O)SC(F)(F)F)cc1- InChIKey
BMWAIPXLPUNZLV-UHFFFAOYSA-N- Molecular formula
- C8H7F3O2S2
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 255.9839563
Names & identifiers
- Preferred name
- S-(Trifluoromethyl) 4-methylbenzene-1-sulfonothioate
- IUPAC
- 1-methyl-4-(trifluoromethylsulfanylsulfonyl)benzene
- English name
- 4-Methylbenzene-1-thiosulfonic acid S-trifluoromethyl ester
- Molecular formula
- C8H7F3O2S2
- Molecular weight
- 256.27
Names & synonyms
DTXSID10934448S-(Trifluoromethyl) 4-methylbenzene-1-sulfonothioateRefChem:1098241DTXCID30136309615223-20-8s-(trifluoromethyl) 4-methylbenzenesulfonothioateS-Trifluoromethyl p-toluenethiosulfonate4-Methylbenzene-1-thiosulfonic acid S-trifluoromethyl ester1-methyl-4-(trifluoromethylsulfanylsulfonyl)benzenep-Toluenesulfonic acid, thio-, S-trifluoromethyl ester2HLE53C9EPNSC-135781
Show more names
Benzenesulfonothioic acid, 4-methyl-, S-(trifluoromethyl) ester
1-methyl-4-{[(trifluoromethyl)sulfanyl]sulfonyl}benzeneNSC 135781BRN 2381278C8H7F3O2S2UNII-2HLE53C9EPSCHEMBL4584255MFCD01679606NSC135781
Database identifiers
- CAS
15223-20-8- PubChem CID
- 97601
- DTXSID
DTXSID10934448- UNII
- 2HLE53C9EP
- Nikkaji
- J48.054A
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 297
Physicochemical properties
- storage temp.
- 2 · 2-8°C, sealed storage, away from moisture
- Appearance
- Colorless to light yellow Liquid
- FDA UNII
- 2 HLE53C9EP · 2HLE53C9EP
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Compound notes
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