O-Ethyl O-(4-nitrophenyl) O-propan-2-yl phosphorothioate

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Basic information

CAS: 13955-16-3
Standard SMILES: CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C
InChIKey: QNXJOVPEPUEUIF-UHFFFAOYSA-N
Molecular formula: C11H16NO5PS
Average molar mass: 305.29 g/mol
Monoisotopic mass: 305.04868078

Names & identifiers

Preferred name: O-Ethyl O-(4-nitrophenyl) O-propan-2-yl phosphorothioate
IUPAC: ethoxy-(4-nitrophenoxy)-propan-2-yloxy-sulfanylidene-λ5-phosphane

Names & synonyms

13955-16-3DTXSID30930503O-Ethyl O-(4-nitrophenyl) O-propan-2-yl phosphorothioateRefChem:1093657DTXCID601359230BRN 2222266O-Ethyl O-isopropyl O-(p-nitrophenyl) phosphorothioatePhosphorothioic acid, O-ethyl O-isopropyl O-(p-nitrophenyl) esterO-Ethyl O-(4-nitrophenyl) O-(propan-2-yl) phosphorothioate

Database identifiers

CAS: 13955-16-3
PubChem CID: 84119
DTXSID: DTXSID30930503
Nikkaji: J50.483A

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 106 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 338

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Compound notes

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