diethyl [2-(sulfanylmethyl)phenyl] phosphate

C11H17O4PS — CID 87703315

IUPACdiethyl [2-(sulfanylmethyl)phenyl] phosphate
SMILESCCOP(=O)(OCC)Oc1ccccc1CS
InChIInChI=1S/C11H17O4PS/c1-3-13-16(12,14-4-2)15-11-8-6-5-7-10(11)9-17/h5-8,17H,3-4,9H2,1-2H3
InChIKeyJNJBYKKOCKWTMC-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.68
Rot. Bonds7

About diethyl [2-(sulfanylmethyl)phenyl] phosphate

diethyl [2-(sulfanylmethyl)phenyl] phosphate (PubChem CID 87703315) has the molecular formula C11H17O4PS and a molecular weight of 276.29 g/mol. Its IUPAC name is diethyl [2-(sulfanylmethyl)phenyl] phosphate.

Molecular Properties

Compound Namediethyl [2-(sulfanylmethyl)phenyl] phosphate
PubChem CID87703315
Molecular FormulaC11H17O4PS
Molecular Weight276.29 g/mol
Exact Mass276.06
IUPAC Namediethyl [2-(sulfanylmethyl)phenyl] phosphate
SMILESCCOP(=O)(OCC)Oc1ccccc1CS
InChIInChI=1S/C11H17O4PS/c1-3-13-16(12,14-4-2)15-11-8-6-5-7-10(11)9-17/h5-8,17H,3-4,9H2,1-2H3
InChIKeyJNJBYKKOCKWTMC-UHFFFAOYSA-N
XLogP3.68
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-butyl-2-chlorophenyl) diethyl phosphate
CID 70616337
[1-(2-diethoxyphosphoryloxynaphthalen-1-yl)naphthalen-2-yl] diethyl phosphate
CID 11432924
tris[2-(fluoromethyl)phenyl] phosphate
CID 68622046
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
1-ethyl-2-[ethyl-(2-ethylphenoxy)phosphoryl]oxybenzene
CID 87155659
diethyl (2-hydroxyphenyl)methyl phosphate
CID 174892614
ethyl (2-hydroxyphenyl) (2-nitrophenyl) phosphate
CID 66973952
[3,5-bis(diethoxyphosphoryloxy)phenyl] diethyl phosphate
CID 101168778
(2,5-ditert-butyl-4-diethoxyphosphoryloxyphenyl) diethyl phosphate
CID 58527776
1-(bromomethyl)-2-[[2-(bromomethyl)phenoxy]-methylphosphoryl]oxybenzene
CID 174422888
(2-butylphenyl) octyl phenyl phosphate
CID 70581057
[2-(benzotriazol-2-yl)-4-methylphenyl] diethyl phosphate
CID 58625645

Frequently Asked Questions

What is the IUPAC name of diethyl [2-(sulfanylmethyl)phenyl] phosphate?
The IUPAC name of diethyl [2-(sulfanylmethyl)phenyl] phosphate (CID 87703315) is diethyl [2-(sulfanylmethyl)phenyl] phosphate.
What is the SMILES notation for diethyl [2-(sulfanylmethyl)phenyl] phosphate?
The canonical SMILES for diethyl [2-(sulfanylmethyl)phenyl] phosphate is CCOP(=O)(OCC)Oc1ccccc1CS.
What is the InChIKey of diethyl [2-(sulfanylmethyl)phenyl] phosphate?
The InChIKey is JNJBYKKOCKWTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O4PS/c1-3-13-16(12,14-4-2)15-11-8-6-5-7-10(11)9-17/h5-8,17H,3-4,9H2,1-2H3.
What are the key properties of diethyl [2-(sulfanylmethyl)phenyl] phosphate?
diethyl [2-(sulfanylmethyl)phenyl] phosphate has a molecular weight of 276.29 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [2-(sulfanylmethyl)phenyl] phosphate is sourced from PubChem (CID 87703315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).