iodobenzene;trifluoromethanesulfonate

C7H5F3IO3S- — CID 18458510

IUPACiodobenzene;trifluoromethanesulfonate
SMILESIc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H5I.CHF3O3S/c7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/p-1
InChIKeyBAFRDXKXMYNVCT-UHFFFAOYSA-M
MW353.08 g/mol
LogP2.34
Rot. Bonds

About iodobenzene;trifluoromethanesulfonate

iodobenzene;trifluoromethanesulfonate (PubChem CID 18458510) has the molecular formula C7H5F3IO3S- and a molecular weight of 353.08 g/mol. Its IUPAC name is iodobenzene;trifluoromethanesulfonate.

Molecular Properties

Compound Nameiodobenzene;trifluoromethanesulfonate
PubChem CID18458510
Molecular FormulaC7H5F3IO3S-
Molecular Weight353.08 g/mol
Exact Mass352.90
IUPAC Nameiodobenzene;trifluoromethanesulfonate
SMILESIc1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C6H5I.CHF3O3S/c7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/p-1
InChIKeyBAFRDXKXMYNVCT-UHFFFAOYSA-M
XLogP2.34
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.08
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

iodobenzene;sulfuric acid
CID 174810699
benzenethiol;trifluoromethanesulfonate
CID 23284292
diphenylsulfanium;trifluoromethanesulfonate
CID 22247522
iodobenzene;sulfuryl dichloride
CID 87648200
2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 162534302
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
CID 87453679
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
CID 158705201
CID 158705201
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
trifluoromethanesulfonate;triphenyl(trifluoromethylsulfonyloxy)arsanium
CID 162786650
ditert-butyl(phenyl)-λ3-iodane;trifluoromethanesulfonate
CID 22239513
iridium(3+);bis(2-phenylpyridine);trifluoromethanesulfonate;dihydroxide
CID 74220779

Frequently Asked Questions

What is the IUPAC name of iodobenzene;trifluoromethanesulfonate?
The IUPAC name of iodobenzene;trifluoromethanesulfonate (CID 18458510) is iodobenzene;trifluoromethanesulfonate.
What is the SMILES notation for iodobenzene;trifluoromethanesulfonate?
The canonical SMILES for iodobenzene;trifluoromethanesulfonate is Ic1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of iodobenzene;trifluoromethanesulfonate?
The InChIKey is BAFRDXKXMYNVCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5I.CHF3O3S/c7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)/p-1.
What are the key properties of iodobenzene;trifluoromethanesulfonate?
iodobenzene;trifluoromethanesulfonate has a molecular weight of 353.08 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodobenzene;trifluoromethanesulfonate is sourced from PubChem (CID 18458510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).