(2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate

C9H8F5O4PS — CID 90222365

IUPAC(2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate
SMILESCP(C)(=O)CS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5O4PS/c1-19(2,15)3-20(16,17)18-9-7(13)5(11)4(10)6(12)8(9)14/h3H2,1-2H3
InChIKeyPZWTUSYLXOAJBR-UHFFFAOYSA-N
MW338.19 g/mol
LogP2.67
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate

(2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate (PubChem CID 90222365) has the molecular formula C9H8F5O4PS and a molecular weight of 338.19 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate
PubChem CID90222365
Molecular FormulaC9H8F5O4PS
Molecular Weight338.19 g/mol
Exact Mass337.98
IUPAC Name(2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate
SMILESCP(C)(=O)CS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H8F5O4PS/c1-19(2,15)3-20(16,17)18-9-7(13)5(11)4(10)6(12)8(9)14/h3H2,1-2H3
InChIKeyPZWTUSYLXOAJBR-UHFFFAOYSA-N
XLogP2.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-oxobutane-1-sulfonate
CID 25197578
(2,3,4,6-tetrafluoro-5-methoxyphenyl) methanesulfonate
CID 88541716
(2,3,4,5,6-pentafluorophenyl) hydrogen sulfate
CID 21496730
(2,3,4,5,6-pentafluorophenyl) 5-methyl-3-oxohexane-1-sulfonate
CID 25197435
diethyl (2,3,4,5,6-pentafluorophenyl) phosphate
CID 15396735
ethanol;methanol;2,3,4,5,6-pentafluorophenol;(2,3,4,5,6-pentafluorophenyl) trifluoromethanesulfonate;propane
CID 160689634
(2,3,4,5,6-pentafluorophenyl) 2-methylsulfonylacetate
CID 89156448
(4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
CID 15064544
(2,3,4,5,6-pentafluorophenyl) 2,6-difluorobenzenesulfonate
CID 7330487
fluoro-(2,3,4,5,6-pentafluorophenoxy)phosphinic acid
CID 178182539
tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane
CID 143985763
3-[2-(2,3,4,5,6-pentafluorophenoxy)sulfonylethyl]piperidine-1-carboxylic acid
CID 87135944

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate (CID 90222365) is (2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate is CP(C)(=O)CS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate?
The InChIKey is PZWTUSYLXOAJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5O4PS/c1-19(2,15)3-20(16,17)18-9-7(13)5(11)4(10)6(12)8(9)14/h3H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate?
(2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate has a molecular weight of 338.19 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) dimethylphosphorylmethanesulfonate is sourced from PubChem (CID 90222365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).