Basic information
- CAS
21988-54-5- Standard SMILES
CCOP(=O)(NCCSP(=O)(OC)c1ccccc1)OCC- InChIKey
AEKIKDHIRXZBAA-UHFFFAOYSA-N- Molecular formula
- C13H23NO5P2S
- Average molar mass
- 367.34 g/mol
- Monoisotopic mass
- 367.077218
Names & identifiers
- Preferred name
- Phosphonothioic acid, phenyl-, O-methyl S-(O',O'-diethylphosphoramido)ethyl ester
- IUPAC
- N-diethoxyphosphoryl-2-[methoxy(phenyl)phosphoryl]sulfanylethanamine
- English name
- Phenylphosphonothioic acid S-[2-(diethoxyphosphinylamino)ethyl]O-methyl ester
- Molecular formula
- C13H23NO5P2S
- Molecular weight
- 367.34
Names & synonyms
21988-54-5O-Methyl S-(O',O'-diethylphosphoramido)ethyl phenylphosphonothioatePhosphonothioic acid, phenyl-, O-methyl S-(O',O'-diethylphosphoramido)ethyl esterRefChem:370750s-{2-[(diethoxyphosphoryl)amino]ethyl} o-methyl phenylphosphonothioateDTXSID80944579Phenylphosphonothioic acid S-[2-(diethoxyphosphinylamino)ethyl]O-methyl esterPhosphoramidic acid, [2-[(methoxyphenylphosphinyl)thio]ethyl]-, diethyl ester (9CI)
Database identifiers
- CAS
21988-54-5- PubChem CID
- 89130
- DTXSID
DTXSID80944579- Nikkaji
- J50.337A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 99.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 11
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 394
Physicochemical properties
- Boiling point
- 447.08 · 447.080±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.238 · 1.238±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 0.241 · 0.241±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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