(2-bromo-4-iodophenyl) trifluoromethanesulfonate

C7H3BrF3IO3S — CID 138967530

IUPAC(2-bromo-4-iodophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(I)cc1Br)C(F)(F)F
InChIInChI=1S/C7H3BrF3IO3S/c8-5-3-4(12)1-2-6(5)15-16(13,14)7(9,10)11/h1-3H
InChIKeyUEXXZGCZYWRXOP-UHFFFAOYSA-N
MW430.97 g/mol
LogP3.28
Rot. Bonds2

About (2-bromo-4-iodophenyl) trifluoromethanesulfonate

(2-bromo-4-iodophenyl) trifluoromethanesulfonate (PubChem CID 138967530) has the molecular formula C7H3BrF3IO3S and a molecular weight of 430.97 g/mol. Its IUPAC name is (2-bromo-4-iodophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-bromo-4-iodophenyl) trifluoromethanesulfonate
PubChem CID138967530
Molecular FormulaC7H3BrF3IO3S
Molecular Weight430.97 g/mol
Exact Mass429.80
IUPAC Name(2-bromo-4-iodophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(I)cc1Br)C(F)(F)F
InChIInChI=1S/C7H3BrF3IO3S/c8-5-3-4(12)1-2-6(5)15-16(13,14)7(9,10)11/h1-3H
InChIKeyUEXXZGCZYWRXOP-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.97
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[2-(4-aminobutyl)-4-iodophenyl] trifluoromethanesulfonate
CID 121224253
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
(E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 22134766
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682
(5-bromo-2-iodo-3-methoxyphenyl) trifluoromethanesulfonate
CID 177474316
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
5-iodo-2-(trifluoromethoxy)benzenesulfonamide
CID 170998338
2-bromo-4-iodo-1-(2,2,3,3,3-pentafluoropropoxy)benzene
CID 165412330
[4-bromo-5-(bromomethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87367295
(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
CID 86221831
[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 130383942
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-iodophenyl) trifluoromethanesulfonate?
The IUPAC name of (2-bromo-4-iodophenyl) trifluoromethanesulfonate (CID 138967530) is (2-bromo-4-iodophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-bromo-4-iodophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-bromo-4-iodophenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(I)cc1Br)C(F)(F)F.
What is the InChIKey of (2-bromo-4-iodophenyl) trifluoromethanesulfonate?
The InChIKey is UEXXZGCZYWRXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3IO3S/c8-5-3-4(12)1-2-6(5)15-16(13,14)7(9,10)11/h1-3H.
What are the key properties of (2-bromo-4-iodophenyl) trifluoromethanesulfonate?
(2-bromo-4-iodophenyl) trifluoromethanesulfonate has a molecular weight of 430.97 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-iodophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 138967530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).