O-Methyl O-(3-methyl-4-nitrophenyl) O-propan-2-yl phosphorothioate

HCID 201116

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Basic information

CAS: 3305-08-6
Standard SMILES: COP(=S)(Oc1ccc([N+](=O)[O-])c(C)c1)OC(C)C
InChIKey: ODNDIGVZKQQOPW-UHFFFAOYSA-N
Molecular formula: C11H16NO5PS
Average molar mass: 305.29 g/mol
Monoisotopic mass: 305.04868078

Names & identifiers

Preferred name: O-Methyl O-(3-methyl-4-nitrophenyl) O-propan-2-yl phosphorothioate
IUPAC: methoxy-(3-methyl-4-nitrophenoxy)-propan-2-yloxy-sulfanylidene-λ5-phosphane

Names & synonyms

DTXSID609546763305-08-6O-methyl O-(3-methyl-4-nitrophenyl) O-propan-2-yl phosphorothioateRefChem:1093691DTXCID001382689BRN 2156970O-Methyl O-isopropyl O-(3-methyl-4-nitrophenyl) phosphorothiateO-Isopropyl O-methyl O-(4-nitro-m-tolyl)phosphorothioatePhosphorothioic acid, O-isopropyl O-methyl O-(4-nitro-m-tolyl) esterO-Methyl O-(3-methyl-4-nitrophenyl) O-(propan-2-yl) phosphorothioate

Database identifiers

CAS: 3305-08-6
PubChem CID: 201116
DTXSID: DTXSID60954676

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 106 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 359

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