[4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate

C27H14F10O6S2 — CID 22572340

IUPAC[4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(F)cc(C(c2ccccc2)(c2ccccc2)c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2)cc1F)C(F)(F)F
InChIInChI=1S/C27H14F10O6S2/c28-19-11-17(12-20(29)23(19)42-44(38,39)26(32,33)34)25(15-7-3-1-4-8-15,16-9-5-2-6-10-16)18-13-21(30)24(22(31)14-18)43-45(40,41)27(35,36)37/h1-14H
InChIKeyQEGMXBIXYPYUQB-UHFFFAOYSA-N
MW688.52 g/mol
LogP7.08
Rot. Bonds8

About [4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate

[4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate (PubChem CID 22572340) has the molecular formula C27H14F10O6S2 and a molecular weight of 688.52 g/mol. Its IUPAC name is [4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate
PubChem CID22572340
Molecular FormulaC27H14F10O6S2
Molecular Weight688.52 g/mol
Exact Mass688.01
IUPAC Name[4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(F)cc(C(c2ccccc2)(c2ccccc2)c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2)cc1F)C(F)(F)F
InChIInChI=1S/C27H14F10O6S2/c28-19-11-17(12-20(29)23(19)42-44(38,39)26(32,33)34)25(15-7-3-1-4-8-15,16-9-5-2-6-10-16)18-13-21(30)24(22(31)14-18)43-45(40,41)27(35,36)37/h1-14H
InChIKeyQEGMXBIXYPYUQB-UHFFFAOYSA-N
XLogP7.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.52
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356
(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate
CID 166482398
(2-fluoro-6-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 150516413
sulfuryl dichloride;tritylbenzene
CID 174476389
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
trifluoromethylsulfonyl benzoate
CID 11064956
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977

Frequently Asked Questions

What is the IUPAC name of [4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate (CID 22572340) is [4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate is O=S(=O)(Oc1c(F)cc(C(c2ccccc2)(c2ccccc2)c2cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c2)cc1F)C(F)(F)F.
What is the InChIKey of [4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate?
The InChIKey is QEGMXBIXYPYUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14F10O6S2/c28-19-11-17(12-20(29)23(19)42-44(38,39)26(32,33)34)25(15-7-3-1-4-8-15,16-9-5-2-6-10-16)18-13-21(30)24(22(31)14-18)43-45(40,41)27(35,36)37/h1-14H.
What are the key properties of [4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate?
[4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate has a molecular weight of 688.52 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,5-difluoro-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylmethyl]-2,6-difluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22572340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).