[4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

C16H19F6IO6S2 — CID 134846289

IUPAC[4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c(I)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19F6IO6S2/c1-13(2,3)8-7-9(14(4,5)6)12(29-31(26,27)16(20,21)22)10(23)11(8)28-30(24,25)15(17,18)19/h7H,1-6H3
InChIKeyICDVFDCXMQVMSS-UHFFFAOYSA-N
MW612.35 g/mol
LogP5.34
Rot. Bonds4

About [4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate

[4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 134846289) has the molecular formula C16H19F6IO6S2 and a molecular weight of 612.35 g/mol. Its IUPAC name is [4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
PubChem CID134846289
Molecular FormulaC16H19F6IO6S2
Molecular Weight612.35 g/mol
Exact Mass611.96
IUPAC Name[4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c(I)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H19F6IO6S2/c1-13(2,3)8-7-9(14(4,5)6)12(29-31(26,27)16(20,21)22)10(23)11(8)28-30(24,25)15(17,18)19/h7H,1-6H3
InChIKeyICDVFDCXMQVMSS-UHFFFAOYSA-N
XLogP5.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.35
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 134846289) is [4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is CC(C)(C)c1cc(C(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c(I)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is ICDVFDCXMQVMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6IO6S2/c1-13(2,3)8-7-9(14(4,5)6)12(29-31(26,27)16(20,21)22)10(23)11(8)28-30(24,25)15(17,18)19/h7H,1-6H3.
What are the key properties of [4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 612.35 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-ditert-butyl-2-iodo-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134846289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).