[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

C22H10F6I2O6S2 — CID 130383942

IUPAC[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(I)cccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2c(I)cccc12)C(F)(F)F
InChIInChI=1S/C22H10F6I2O6S2/c23-21(24,25)37(31,32)35-17-9-7-11-13(3-1-5-15(11)29)19(17)20-14-4-2-6-16(30)12(14)8-10-18(20)36-38(33,34)22(26,27)28/h1-10H
InChIKeySPAXRJSXGWSQEE-UHFFFAOYSA-N
MW802.25 g/mol
LogP7.33
Rot. Bonds5

About [5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 130383942) has the molecular formula C22H10F6I2O6S2 and a molecular weight of 802.25 g/mol. Its IUPAC name is [5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID130383942
Molecular FormulaC22H10F6I2O6S2
Molecular Weight802.25 g/mol
Exact Mass801.79
IUPAC Name[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(I)cccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2c(I)cccc12)C(F)(F)F
InChIInChI=1S/C22H10F6I2O6S2/c23-21(24,25)37(31,32)35-17-9-7-11-13(3-1-5-15(11)29)19(17)20-14-4-2-6-16(30)12(14)8-10-18(20)36-38(33,34)22(26,27)28/h1-10H
InChIKeySPAXRJSXGWSQEE-UHFFFAOYSA-N
XLogP7.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.25
LogP ≤ 57.33
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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Related Compounds

(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
CID 86221831
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037
[9,10-dioxo-8-(trifluoromethylsulfonyloxy)anthracen-1-yl] trifluoromethanesulfonate
CID 627940
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682
(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate
CID 90137415
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
(2,6-ditert-butylphenyl) trifluoromethanesulfonate
CID 87391356

Frequently Asked Questions

What is the IUPAC name of [5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 130383942) is [5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(I)cccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2c(I)cccc12)C(F)(F)F.
What is the InChIKey of [5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is SPAXRJSXGWSQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F6I2O6S2/c23-21(24,25)37(31,32)35-17-9-7-11-13(3-1-5-15(11)29)19(17)20-14-4-2-6-16(30)12(14)8-10-18(20)36-38(33,34)22(26,27)28/h1-10H.
What are the key properties of [5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 802.25 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 130383942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).