fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium

C20H20FO5PS2 — CID 161162759

IUPACfluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium
SMILESCS(=O)(=O)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])CF
InChIInChI=1S/C19H17O2PS.CH3FO3S/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;2-1-6(3,4)5/h2-15H,1H3;1H2,(H,3,4,5)
InChIKeyUQDFYVBOBAUIPS-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.04
Rot. Bonds5

About fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium

fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium (PubChem CID 161162759) has the molecular formula C20H20FO5PS2 and a molecular weight of 454.48 g/mol. Its IUPAC name is fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium.

Molecular Properties

Compound Namefluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium
PubChem CID161162759
Molecular FormulaC20H20FO5PS2
Molecular Weight454.48 g/mol
Exact Mass454.05
IUPAC Namefluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium
SMILESCS(=O)(=O)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])CF
InChIInChI=1S/C19H17O2PS.CH3FO3S/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;2-1-6(3,4)5/h2-15H,1H3;1H2,(H,3,4,5)
InChIKeyUQDFYVBOBAUIPS-UHFFFAOYSA-N
XLogP2.04
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
carbonofluoridic acid;methylsulfonylbenzene
CID 174721962
phenyl-bis(4-propylphenyl)phosphanium;trifluoromethanesulfonate
CID 162187354
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
methane;methylsulfonylbenzene;4-methylsulfonylphenol
CID 161395670
N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 166199176
diphenyl-(4-phenylsulfanylphenyl)phosphanium;4-methylbenzenesulfonate
CID 162313495
4-methylsulfonyl-N-(2-phenylethyl)aniline
CID 4654221
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
(NE)-N-[(4-methylsulfonylphenyl)methylidene]benzenesulfonamide
CID 19067517
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
ethane;5-methyl-1-methylsulfonylcyclodeca-1,3,5,7,9-pentaene
CID 143718879

Frequently Asked Questions

What is the IUPAC name of fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium?
The IUPAC name of fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium (CID 161162759) is fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium.
What is the SMILES notation for fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium?
The canonical SMILES for fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium is CS(=O)(=O)c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])CF.
What is the InChIKey of fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium?
The InChIKey is UQDFYVBOBAUIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17O2PS.CH3FO3S/c1-23(20,21)19-14-12-18(13-15-19)22(16-8-4-2-5-9-16)17-10-6-3-7-11-17;2-1-6(3,4)5/h2-15H,1H3;1H2,(H,3,4,5).
What are the key properties of fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium?
fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium has a molecular weight of 454.48 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethanesulfonate;(4-methylsulfonylphenyl)-diphenylphosphanium is sourced from PubChem (CID 161162759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).