[3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate

C12H5F6IO6S2 — CID 134845791

IUPAC[3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F
InChIInChI=1S/C12H5F6IO6S2/c13-11(14,15)26(20,21)24-8-5-6-3-1-2-4-7(6)10(9(8)19)25-27(22,23)12(16,17)18/h1-5H
InChIKeyOPROMNSCXNIBNA-UHFFFAOYSA-N
MW550.19 g/mol
LogP3.90
Rot. Bonds4

About [3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate

[3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 134845791) has the molecular formula C12H5F6IO6S2 and a molecular weight of 550.19 g/mol. Its IUPAC name is [3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID134845791
Molecular FormulaC12H5F6IO6S2
Molecular Weight550.19 g/mol
Exact Mass549.85
IUPAC Name[3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F
InChIInChI=1S/C12H5F6IO6S2/c13-11(14,15)26(20,21)24-8-5-6-3-1-2-4-7(6)10(9(8)19)25-27(22,23)12(16,17)18/h1-5H
InChIKeyOPROMNSCXNIBNA-UHFFFAOYSA-N
XLogP3.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.19
LogP ≤ 53.90
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 [3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate (CID 134845791) is [3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2ccccc2c(OS(=O)(=O)C(F)(F)F)c1I)C(F)(F)F.
What is the InChIKey of [3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is OPROMNSCXNIBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6IO6S2/c13-11(14,15)26(20,21)24-8-5-6-3-1-2-4-7(6)10(9(8)19)25-27(22,23)12(16,17)18/h1-5H.
What are the key properties of [3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
[3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 550.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134845791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).