Basic information
- CAS
104071-79-6- Standard SMILES
O=C([O-])C(F)(F)F.[NH3+]CC(=O)NCCSC(=O)CCl- InChIKey
LTBZHYCYBHMKHP-UHFFFAOYSA-N- Molecular formula
- C8H12ClF3N2O4S
- Average molar mass
- 324.71 g/mol
- Monoisotopic mass
- 324.0158402
Names & identifiers
- Preferred name
- Acetic acid, chlorothio-, S-2-(2-aminoacetamido)ethyl ester, trifluoroacetate
- IUPAC
- [2-[2-(2-chloroacetyl)sulfanylethylamino]-2-oxoethyl]azanium;2,2,2-trifluoroacetate
Names & synonyms
ACETIC ACID, CHLOROTHIO-, S-2-(2-AMINOACETAMIDO)ETHYL ESTER, TRIFLUOROACETATEChlorothioacetic acid S-2-(2-aminoacetamido)ethyl ester trifluoroacetate104071-79-6DTXSID50146240RefChem:316588DTXCID00687312-({2-[(Chloroacetyl)sulfanyl]ethyl}amino)-2-oxoethan-1-aminium trifluoroacetate
Database identifiers
- CAS
104071-79-6- PubChem CID
- 59808
- DTXSID
DTXSID50146240
Properties
Computed structural properties
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 244
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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