bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene

C11H11F6O3PS — CID 11046828

IUPACbis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene
SMILESO=P(CSc1ccccc1)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C11H11F6O3PS/c12-10(13,14)6-19-21(18,20-7-11(15,16)17)8-22-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyYRRPXEDTECWQGT-UHFFFAOYSA-N
MW368.24 g/mol
LogP5.09
Rot. Bonds7

About bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene

bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene (PubChem CID 11046828) has the molecular formula C11H11F6O3PS and a molecular weight of 368.24 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene
PubChem CID11046828
Molecular FormulaC11H11F6O3PS
Molecular Weight368.24 g/mol
Exact Mass368.01
IUPAC Namebis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene
SMILESO=P(CSc1ccccc1)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C11H11F6O3PS/c12-10(13,14)6-19-21(18,20-7-11(15,16)17)8-22-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyYRRPXEDTECWQGT-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.24
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl phenylthiomethylphosphonate
CID 99227
Diethyl fluoro(phenylsulfonyl)methylphosphonate
CID 11833843
Phosphoric acid, diethyl 1-(phenylthio)vinyl ester
CID 200572
Diethyl (phenylthiomethyl-13C)phosphonate
CID 87229060
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene
CID 11035606
(Diethoxyphosphoryl-fluoromethyl)sulfanylbenzene
CID 10468769
1-Diethoxyphosphorylsulfanyl-4-fluorobenzene
CID 12180614
Diethoxyphosphoryl-methylsulfinyl-benzene
CID 10858739
Bis(2,2,2-trifluoroethoxy)phosphorylbenzene
CID 333380
Diethyl (((4-fluorophenyl)sulfonyl)methyl)phosphonate
CID 15921450
Bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfinylbenzene
CID 10905096
[Diethoxyphosphoryl(fluoro)methyl]sulfinylbenzene
CID 13866148

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene?
The IUPAC name of bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene (CID 11046828) is bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene.
What is the SMILES notation for bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene?
The canonical SMILES for bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene is O=P(CSc1ccccc1)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene?
The InChIKey is YRRPXEDTECWQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6O3PS/c12-10(13,14)6-19-21(18,20-7-11(15,16)17)8-22-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene?
bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene has a molecular weight of 368.24 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfanylbenzene is sourced from PubChem (CID 11046828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).