Acetic acid, ((p-bromophenyl)thio)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
Basic information
- CAS
87298-90-6- Standard SMILES
O=C([O-])CSc1ccc(Br)cc1.OCC[NH+](CCO)CCO- InChIKey
HJNRMJOXVCOCJL-UHFFFAOYSA-N- Molecular formula
- C14H22BrNO5S
- Average molar mass
- 396.3 g/mol
- Monoisotopic mass
- 395.04021
Names & identifiers
- Preferred name
- Acetic acid, ((p-bromophenyl)thio)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
- IUPAC
- 2-(4-bromophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium
Names & synonyms
87298-90-6((p-Bromophenyl)thio)acetic acid 2,2',2''-nitrilotriethanol saltDTXSID40236260RefChem:316084DTXCID401587512-Hydroxy-N,N-bis(2-hydroxyethyl)ethan-1-aminium [(4-bromophenyl)sulfanyl]acetate
Database identifiers
- CAS
87298-90-6- PubChem CID
- 55675
- DTXSID
DTXSID40236260
Properties
Computed structural properties
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 205
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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