[[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate

C16H15F8IO3S2 — CID 122376914

IUPAC[[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(I(OS(=O)(=O)C(F)(F)F)c2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C16H15F8IO3S2/c1-10-8-11(2)15(12(3)9-10)25(28-29(26,27)16(17,18)19)13-4-6-14(7-5-13)30(20,21,22,23)24/h4-9H,1-3H3
InChIKeyFQESVCXLYUGVQP-UHFFFAOYSA-N
MW598.32 g/mol
LogP7.60
Rot. Bonds5

About [[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate

[[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate (PubChem CID 122376914) has the molecular formula C16H15F8IO3S2 and a molecular weight of 598.32 g/mol. Its IUPAC name is [[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
PubChem CID122376914
Molecular FormulaC16H15F8IO3S2
Molecular Weight598.32 g/mol
Exact Mass597.94
IUPAC Name[[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
SMILESCc1cc(C)c(I(OS(=O)(=O)C(F)(F)F)c2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C16H15F8IO3S2/c1-10-8-11(2)15(12(3)9-10)25(28-29(26,27)16(17,18)19)13-4-6-14(7-5-13)30(20,21,22,23)24/h4-9H,1-3H3
InChIKeyFQESVCXLYUGVQP-UHFFFAOYSA-N
XLogP7.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.32
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[phenyl-(2,4,6-trimethylphenyl)-lambda3-iodanyl] trifluoromethanesulfonate
CID 15046624
[(2-methylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 142667561
(diphenyl-λ3-iodanyl) trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 158041426
[hydroxy-[4-(pentafluoro-λ6-sulfanyl)phenyl]-λ3-iodanyl] 4-methylbenzenesulfonate
CID 140701951
[(4-tert-butylphenyl)-(4-nitrophenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 11541047
[(4-methylphenyl)-(2,2,2-trifluoroethyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 134874632
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
[phenyl-[(1R,4S)-3-[phenyl(trifluoromethylsulfonyloxy)-lambda3-iodanyl]-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-lambda3-iodanyl] trifluoromethanesulfonate
CID 14909246
[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 171802848
3-methyl-5-(pentafluoro-λ6-sulfanyl)benzoic acid
CID 66523589
[(5-acetyl-2-trimethylsilylphenyl)-phenyl-λ3-iodanyl] trifluoromethanesulfonate
CID 101392343
[bis(2-phenylphenyl)-λ3-iodanyl] trifluoromethanesulfonate
CID 154635951

Frequently Asked Questions

What is the IUPAC name of [[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The IUPAC name of [[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate (CID 122376914) is [[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The canonical SMILES for [[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate is Cc1cc(C)c(I(OS(=O)(=O)C(F)(F)F)c2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1.
What is the InChIKey of [[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
The InChIKey is FQESVCXLYUGVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F8IO3S2/c1-10-8-11(2)15(12(3)9-10)25(28-29(26,27)16(17,18)19)13-4-6-14(7-5-13)30(20,21,22,23)24/h4-9H,1-3H3.
What are the key properties of [[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate?
[[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate has a molecular weight of 598.32 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(pentafluoro-λ6-sulfanyl)phenyl]-(2,4,6-trimethylphenyl)-λ3-iodanyl] trifluoromethanesulfonate is sourced from PubChem (CID 122376914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).