Diethyl P-[(phenylthio)methyl]phosphonate

C₁₁H₁₇O₃PSCAS 38066-16-9260.29 g/mol

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Phosphate Sulfide

Properties

Molecular formula: C₁₁H₁₇O₃PS
Molar mass: 260.29 g/mol
Exact mass: 260.0636 Da
Boiling point: 177–179 °C (at 7 Torr)
logP: 4.00Crippen estimate
Polar surface area: 35.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 7

Identifiers

CAS number

38066-16-9

SMILES

CCOP(=O)(CSc1ccccc1)OCC

InChIKey

FBUXEPJJFVDUFE-UHFFFAOYSA-N

InChI

InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

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Names and synonyms

6 names

Phosphonic acid, P-[(phenylthio)methyl]-, diethyl ester
Phosphonic acid, [(phenylthio)methyl]-, diethyl ester
Diethyl [(phenylthio)methyl]phosphonate
Diethyl phenylthiomethanephosphonate
[(Phenylthio)methyl]phosphonic acid diethyl ester
NSC 202497

Work with Diethyl P-[(phenylthio)methyl]phosphonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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