[(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate

C27H20F4O4S2 — CID 139997933

IUPAC[(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCC(=O)c1ccc(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H20F4O4S2/c1-19(32)20-7-13-24(14-8-20)36(23-5-3-2-4-6-23,25-17-11-22(28)12-18-25)35-37(33,34)26-15-9-21(10-16-26)27(29,30)31/h2-18H,1H3
InChIKeyLKGBUVMAYAZSMB-UHFFFAOYSA-N
MW548.58 g/mol
LogP7.65
Rot. Bonds7

About [(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate

[(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 139997933) has the molecular formula C27H20F4O4S2 and a molecular weight of 548.58 g/mol. Its IUPAC name is [(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID139997933
Molecular FormulaC27H20F4O4S2
Molecular Weight548.58 g/mol
Exact Mass548.07
IUPAC Name[(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
SMILESCC(=O)c1ccc(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H20F4O4S2/c1-19(32)20-7-13-24(14-8-20)36(23-5-3-2-4-6-23,25-17-11-22(28)12-18-25)35-37(33,34)26-15-9-21(10-16-26)27(29,30)31/h2-18H,1H3
InChIKeyLKGBUVMAYAZSMB-UHFFFAOYSA-N
XLogP7.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87483034
[(2,6-dimethylphenyl)-diphenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87493131
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
(E)-1-phenyl-3-[4-(trifluoromethyl)phenyl]sulfonylprop-2-en-1-one
CID 175599092
tert-butyl 2-[4-[diphenyl-[4-(trifluoromethyl)phenyl]sulfonyloxy-λ4-sulfanyl]-3,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 87492452
1-[4-[1,1,1,3,3,3-hexafluoro-2-(4-fluorophenyl)propan-2-yl]phenyl]ethanone
CID 21200809
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 58597511
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246

Frequently Asked Questions

What is the IUPAC name of [(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate (CID 139997933) is [(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate is CC(=O)c1ccc(S(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)(c2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of [(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is LKGBUVMAYAZSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4O4S2/c1-19(32)20-7-13-24(14-8-20)36(23-5-3-2-4-6-23,25-17-11-22(28)12-18-25)35-37(33,34)26-15-9-21(10-16-26)27(29,30)31/h2-18H,1H3.
What are the key properties of [(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate?
[(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 548.58 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-acetylphenyl)-(4-fluorophenyl)-phenyl-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 139997933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).