[2-(iodomethyl)phenyl] trifluoromethanesulfonate

C8H6F3IO3S — CID 89393110

IUPAC[2-(iodomethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1CI)C(F)(F)F
InChIInChI=1S/C8H6F3IO3S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-4H,5H2
InChIKeyCTNJYEAMCXTBIY-UHFFFAOYSA-N
MW366.10 g/mol
LogP2.85
Rot. Bonds3

About [2-(iodomethyl)phenyl] trifluoromethanesulfonate

[2-(iodomethyl)phenyl] trifluoromethanesulfonate (PubChem CID 89393110) has the molecular formula C8H6F3IO3S and a molecular weight of 366.10 g/mol. Its IUPAC name is [2-(iodomethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(iodomethyl)phenyl] trifluoromethanesulfonate
PubChem CID89393110
Molecular FormulaC8H6F3IO3S
Molecular Weight366.10 g/mol
Exact Mass365.90
IUPAC Name[2-(iodomethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1CI)C(F)(F)F
InChIInChI=1S/C8H6F3IO3S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-4H,5H2
InChIKeyCTNJYEAMCXTBIY-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.10
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-hydroxyselanylphenyl) trifluoromethanesulfonate
CID 101376046
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate
CID 118088046
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
(3-hydroxy-2-iodophenyl) trifluoromethanesulfonate
CID 86221831
(2-methylsulfanylphenyl) trifluoromethanesulfonate
CID 71444001
[3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 11060281
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
CID 122214866
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174862846

Frequently Asked Questions

What is the IUPAC name of [2-(iodomethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(iodomethyl)phenyl] trifluoromethanesulfonate (CID 89393110) is [2-(iodomethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(iodomethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(iodomethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1CI)C(F)(F)F.
What is the InChIKey of [2-(iodomethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is CTNJYEAMCXTBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IO3S/c9-8(10,11)16(13,14)15-7-4-2-1-3-6(7)5-12/h1-4H,5H2.
What are the key properties of [2-(iodomethyl)phenyl] trifluoromethanesulfonate?
[2-(iodomethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 366.10 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(iodomethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 89393110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).