Phosphoramidothioic acid, (1-methylpropyl)-, O-ethyl O-(5-methoxy-2-nitrophenyl) ester

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Basic information

CAS: 88276-24-8
Standard SMILES: CCOP(=S)(NC(C)CC)Oc1cc(OC)ccc1[N+](=O)[O-]
InChIKey: AZJXGMXMBNUASK-UHFFFAOYSA-N
Molecular formula: C13H21N2O5PS
Average molar mass: 348.36 g/mol
Monoisotopic mass: 348.09087995

Names & identifiers

Preferred name: Phosphoramidothioic acid, (1-methylpropyl)-, O-ethyl O-(5-methoxy-2-nitrophenyl) ester
IUPAC: N-[ethoxy-(5-methoxy-2-nitrophenoxy)phosphinothioyl]butan-2-amine

Names & synonyms

88276-24-8Phosphoramidothioic acid, (1-methylpropyl)-, O-ethyl O-(5-methoxy-2-nitrophenyl) esterSCHEMBL10983384DTXSID001008049O-Ethyl O-(5-methoxy-2-nitrophenyl) N-(butan-2-yl)phosphoramidothioateO-Ethyl O-(5-methoxy-2-nitrophenyl) N-butan-2-ylphosphoramidothioate

Database identifiers

CAS: 88276-24-8
PubChem CID: 159245
DTXSID: DTXSID001008049
Nikkaji: J1.466.707E

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 118 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 22
Formal charge: 0
Complexity: 406

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Compound notes

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