[2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate

C36H29F5O6S2 — CID 161011073

IUPAC[2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate
SMILESCc1cc(C(c2ccccc2)(c2cc(C)c(OS(=O)(=O)c3ccc(F)cc3)c(C)c2)C(F)(F)F)cc(C)c1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C36H29F5O6S2/c1-22-18-27(19-23(2)33(22)46-48(42,43)31-14-10-29(37)11-15-31)35(36(39,40)41,26-8-6-5-7-9-26)28-20-24(3)34(25(4)21-28)47-49(44,45)32-16-12-30(38)13-17-32/h5-21H,1-4H3
InChIKeyTXCVNKVIEIMOPP-UHFFFAOYSA-N
MW716.75 g/mol
LogP8.63
Rot. Bonds9

About [2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate

[2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 161011073) has the molecular formula C36H29F5O6S2 and a molecular weight of 716.75 g/mol. Its IUPAC name is [2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID161011073
Molecular FormulaC36H29F5O6S2
Molecular Weight716.75 g/mol
Exact Mass716.13
IUPAC Name[2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate
SMILESCc1cc(C(c2ccccc2)(c2cc(C)c(OS(=O)(=O)c3ccc(F)cc3)c(C)c2)C(F)(F)F)cc(C)c1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C36H29F5O6S2/c1-22-18-27(19-23(2)33(22)46-48(42,43)31-14-10-29(37)11-15-31)35(36(39,40)41,26-8-6-5-7-9-26)28-20-24(3)34(25(4)21-28)47-49(44,45)32-16-12-30(38)13-17-32/h5-21H,1-4H3
InChIKeyTXCVNKVIEIMOPP-UHFFFAOYSA-N
XLogP8.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.75
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trityl 4-fluorobenzenesulfonate
CID 139948123
[4-[1-[4-(benzenesulfonyloxy)-3-prop-2-enylphenyl]-2,2,2-trifluoro-1-phenylethyl]-2-prop-2-enylphenyl] benzenesulfonate
CID 139795880
[4-[[4-(4-fluorophenyl)sulfonyloxy-3-phenylphenyl]-diphenylmethyl]-2-phenylphenyl] 4-fluorobenzenesulfonate
CID 139795887
4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol
CID 155931325
(2-formylphenyl) 4-fluorobenzenesulfonate
CID 14188802
(1,1,1-trifluoro-2-phenylpropan-2-yl) 4-methylbenzenesulfonate
CID 19700284
2-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoacetic acid
CID 23547442
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene
CID 20557378
(E)-3-[3,5-dimethyl-4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 129452524
(2,4,6-trimethylphenyl) 2,6-difluorobenzenesulfonate
CID 30325883
(4-methyl-2-oxo-3-phenylchromen-6-yl) 4-fluorobenzenesulfonate
CID 7198788

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate (CID 161011073) is [2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate is Cc1cc(C(c2ccccc2)(c2cc(C)c(OS(=O)(=O)c3ccc(F)cc3)c(C)c2)C(F)(F)F)cc(C)c1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is TXCVNKVIEIMOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F5O6S2/c1-22-18-27(19-23(2)33(22)46-48(42,43)31-14-10-29(37)11-15-31)35(36(39,40)41,26-8-6-5-7-9-26)28-20-24(3)34(25(4)21-28)47-49(44,45)32-16-12-30(38)13-17-32/h5-21H,1-4H3.
What are the key properties of [2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate?
[2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 716.75 g/mol, XLogP of 8.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 161011073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).