Phosphonothioic acid, methyl-, O-methyl O-(p-(methylsulfonyl)phenyl) ester

HCID 201394

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Basic information

CAS: 5902-78-3
Standard SMILES: COP(C)(=S)Oc1ccc(S(C)(=O)=O)cc1
InChIKey: WCASBNKBTQYJSW-UHFFFAOYSA-N
Molecular formula: C9H13O4PS2
Average molar mass: 280.3 g/mol
Monoisotopic mass: 279.99928824

Names & identifiers

Preferred name: Phosphonothioic acid, methyl-, O-methyl O-(p-(methylsulfonyl)phenyl) ester
IUPAC: methoxy-methyl-(4-methylsulfonylphenoxy)-sulfanylidene-λ5-phosphane

Names & synonyms

Bayer 30554BRN 2219122ENT 25,615Phosphonothioic acid, methyl-, O-methyl O-(p-(methylsulfonyl)phenyl) ester5902-78-3Phosphonothioic acid, methyl-, O-methyl O-(4-(methylsulfonyl)phenyl) esterRefChem:370734Phosphonothioic acid, methyl-, O-methyl O-(4-(methylsulfonyl)phenyl) ester (9CI)DTXSID40974493O-[4-(Methanesulfonyl)phenyl] O-methyl methylphosphonothioate

Database identifiers

CAS: 5902-78-3
PubChem CID: 201394
DTXSID: DTXSID40974493

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 93.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 365

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