(4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate

C14H12F3IO3S — CID 11048511

IUPAC(4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate
SMILESCc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H12I.CHF3O3S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyLMVQMQRVJKJVDX-UHFFFAOYSA-M
MW444.21 g/mol
LogP0.17
Rot. Bonds2

About (4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate

(4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate (PubChem CID 11048511) has the molecular formula C14H12F3IO3S and a molecular weight of 444.21 g/mol. Its IUPAC name is (4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate
PubChem CID11048511
Molecular FormulaC14H12F3IO3S
Molecular Weight444.21 g/mol
Exact Mass443.95
IUPAC Name(4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate
SMILESCc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H12I.CHF3O3S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyLMVQMQRVJKJVDX-UHFFFAOYSA-M
XLogP0.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.21
LogP ≤ 50.17
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

Diphenyliodonium trifluoromethanesulfonate
CID 2737137
Bis(4-tert-butylphenyl)iodonium perfluoro-1-butanesulfonate
CID 16216933
Dibenzo[b,d]iodol-5-ium trifluoromethanesulfonate
CID 72793487
Bis(4-tert-butylphenyl)iodanium heptadecafluorooctane-1-sulfonate
CID 21863868
Trifluoromethanesulfonate;3-(trifluoromethyl)-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 145949422
3,13-Difluoro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate
CID 145950107
3-Fluoro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;trifluoromethanesulfonate
CID 145950609
3-Methyldibenzo[b,d]iodol-5-ium trifluoromethanesulfonate
CID 145951625
5-Fluoro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145955436
4-Fluoro-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145957504
4-Methyl-8-iodoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene;trifluoromethanesulfonate
CID 145957914
1-Methyldibenzo[b,d]iodol-5-ium trifluoromethanesulfonate
CID 145959986

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate?
The IUPAC name of (4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate (CID 11048511) is (4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate?
The canonical SMILES for (4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate is Cc1ccc([I+]c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate?
The InChIKey is LMVQMQRVJKJVDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12I.CHF3O3S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;2-1(3,4)8(5,6)7/h2-10H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate?
(4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate has a molecular weight of 444.21 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-phenyliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 11048511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).