[(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate

C16H20F6O7S4 — CID 134926423

IUPAC[(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@H]2[C@H](C)S3(OS(=O)(=O)C(F)(F)F)CCS2(OS(=O)(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C16H20F6O7S4/c1-11-14(12-3-5-13(27-2)6-4-12)31(29-33(25,26)16(20,21)22)9-7-30(11,8-10-31)28-32(23,24)15(17,18)19/h3-6,11,14H,7-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyQFPQMDDXBUSGND-SMDDNHRTSA-N
MW566.59 g/mol
LogP4.32
Rot. Bonds6

About [(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate

[(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate (PubChem CID 134926423) has the molecular formula C16H20F6O7S4 and a molecular weight of 566.59 g/mol. Its IUPAC name is [(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate
PubChem CID134926423
Molecular FormulaC16H20F6O7S4
Molecular Weight566.59 g/mol
Exact Mass566.00
IUPAC Name[(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@H]2[C@H](C)S3(OS(=O)(=O)C(F)(F)F)CCS2(OS(=O)(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C16H20F6O7S4/c1-11-14(12-3-5-13(27-2)6-4-12)31(29-33(25,26)16(20,21)22)9-7-30(11,8-10-31)28-32(23,24)15(17,18)19/h3-6,11,14H,7-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyQFPQMDDXBUSGND-SMDDNHRTSA-N
XLogP4.32
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(4-methoxyphenyl)cyclopenten-1-yl] trifluoromethanesulfonate
CID 156780570
[3-methoxy-6-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl] trifluoromethanesulfonate
CID 142915403
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
lithium;hydride;(4-methoxyphenoxy)carbonyl trifluoromethanesulfonate
CID 175482452
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
(1-chloro-6-methoxynaphthalen-2-yl) trifluoromethanesulfonate;trifluoromethanesulfonate
CID 22131341
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
2-methoxy-7-methylnaphthalene;trifluoromethanesulfonic acid
CID 175579683
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
(2S,3R)-4,6-dimethoxy-3-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1H-inden-5-ol
CID 102057742

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate (CID 134926423) is [(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate is COc1ccc([C@H]2[C@H](C)S3(OS(=O)(=O)C(F)(F)F)CCS2(OS(=O)(=O)C(F)(F)F)CC3)cc1.
What is the InChIKey of [(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate?
The InChIKey is QFPQMDDXBUSGND-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H20F6O7S4/c1-11-14(12-3-5-13(27-2)6-4-12)31(29-33(25,26)16(20,21)22)9-7-30(11,8-10-31)28-32(23,24)15(17,18)19/h3-6,11,14H,7-10H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of [(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate?
[(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate has a molecular weight of 566.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(4-methoxyphenyl)-2-methyl-4-(trifluoromethylsulfonyloxy)-1λ4,4λ4-dithiabicyclo[2.2.2]octan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134926423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).