iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate

C14H12F3IO4S — CID 87453679

IUPACiodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)cc1.Ic1ccccc1
InChIInChI=1S/C8H7F3O4S.C6H5I/c1-14-6-2-4-7(5-3-6)15-16(12,13)8(9,10)11;7-6-4-2-1-3-5-6/h2-5H,1H3;1-5H
InChIKeyVIGALRVYOUKSPE-UHFFFAOYSA-N
MW460.21 g/mol
LogP4.21
Rot. Bonds3

About iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate

iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate (PubChem CID 87453679) has the molecular formula C14H12F3IO4S and a molecular weight of 460.21 g/mol. Its IUPAC name is iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Nameiodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
PubChem CID87453679
Molecular FormulaC14H12F3IO4S
Molecular Weight460.21 g/mol
Exact Mass459.95
IUPAC Nameiodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)cc1.Ic1ccccc1
InChIInChI=1S/C8H7F3O4S.C6H5I/c1-14-6-2-4-7(5-3-6)15-16(12,13)8(9,10)11;7-6-4-2-1-3-5-6/h2-5H,1H3;1-5H
InChIKeyVIGALRVYOUKSPE-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.21
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
iodobenzene;trifluoromethanesulfonate
CID 18458510
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(4-methoxyphenyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10740082
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
anisole;2,2,2-trifluoroacetic acid
CID 66633105
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
iodobenzene;4-methoxypyridine
CID 142130779
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199

Frequently Asked Questions

What is the IUPAC name of iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate (CID 87453679) is iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)cc1.Ic1ccccc1.
What is the InChIKey of iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate?
The InChIKey is VIGALRVYOUKSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O4S.C6H5I/c1-14-6-2-4-7(5-3-6)15-16(12,13)8(9,10)11;7-6-4-2-1-3-5-6/h2-5H,1H3;1-5H.
What are the key properties of iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate?
iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate has a molecular weight of 460.21 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodobenzene;(4-methoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 87453679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).