Basic information
- CAS
105892-22-6- Standard SMILES
O=C(O)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].OCCN(CCO)CCO- InChIKey
LZUXXPWSDPHQKG-UHFFFAOYSA-N- Molecular formula
- C14H21N3O9S
- Average molar mass
- 407.4 g/mol
- Monoisotopic mass
- 407.09985043
Names & identifiers
- Preferred name
- Acetic acid, ((2,4-dinitrophenyl)thio)-, compd. with 2,2',2''-trinitrilotrisethanol (1:1)
- IUPAC
- 2-[bis(2-hydroxyethyl)amino]ethanol;2-(2,4-dinitrophenyl)sulfanylacetic acid
Names & synonyms
Tris(2-hydroxyethyl)ammonium 2,4-dinitrophenylthioacetate105892-22-6DTXSID40147408((2,4-Dinitrophenyl)thio)acetic acid 2,2',2''-trinitrilotrisethanol (1:1)RefChem:315892DTXCID9069899[(2,4-Dinitrophenyl)sulfanyl]acetic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/1)
Database identifiers
- CAS
105892-22-6- PubChem CID
- 60057
- DTXSID
DTXSID40147408
Properties
Computed structural properties
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 381
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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