(4-fluoro-2-iodophenyl) trifluoromethanesulfonate

C7H3F4IO3S — CID 135038128

IUPAC(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1I)C(F)(F)F
InChIInChI=1S/C7H3F4IO3S/c8-4-1-2-6(5(12)3-4)15-16(13,14)7(9,10)11/h1-3H
InChIKeyMSDRWBCQMWZBFA-UHFFFAOYSA-N
MW370.06 g/mol
LogP2.66
Rot. Bonds2

About (4-fluoro-2-iodophenyl) trifluoromethanesulfonate

(4-fluoro-2-iodophenyl) trifluoromethanesulfonate (PubChem CID 135038128) has the molecular formula C7H3F4IO3S and a molecular weight of 370.06 g/mol. Its IUPAC name is (4-fluoro-2-iodophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
PubChem CID135038128
Molecular FormulaC7H3F4IO3S
Molecular Weight370.06 g/mol
Exact Mass369.88
IUPAC Name(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1I)C(F)(F)F
InChIInChI=1S/C7H3F4IO3S/c8-4-1-2-6(5(12)3-4)15-16(13,14)7(9,10)11/h1-3H
InChIKeyMSDRWBCQMWZBFA-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.06
LogP ≤ 52.66
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

(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
CID 121223682
(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
(2-bromo-4-iodophenyl) trifluoromethanesulfonate
CID 138967530
(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
CID 86221831
[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 130383942
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
CID 150616068
[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate
CID 90137415
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[2-(iodomethyl)phenyl] trifluoromethanesulfonate
CID 89393110
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-iodophenyl) trifluoromethanesulfonate?
The IUPAC name of (4-fluoro-2-iodophenyl) trifluoromethanesulfonate (CID 135038128) is (4-fluoro-2-iodophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-fluoro-2-iodophenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-fluoro-2-iodophenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(F)cc1I)C(F)(F)F.
What is the InChIKey of (4-fluoro-2-iodophenyl) trifluoromethanesulfonate?
The InChIKey is MSDRWBCQMWZBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F4IO3S/c8-4-1-2-6(5(12)3-4)15-16(13,14)7(9,10)11/h1-3H.
What are the key properties of (4-fluoro-2-iodophenyl) trifluoromethanesulfonate?
(4-fluoro-2-iodophenyl) trifluoromethanesulfonate has a molecular weight of 370.06 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-iodophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 135038128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).