[2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate

C20H20F3IO3S — CID 87818668

IUPAC[2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate
SMILESC=CCc1cccc([I+]c2cccc(C)c2)c1CC=C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H20I.CHF3O3S/c1-4-8-16-11-7-13-19(18(16)9-5-2)20-17-12-6-10-15(3)14-17;2-1(3,4)8(5,6)7/h4-7,10-14H,1-2,8-9H2,3H3;(H,5,6,7)/q+1;/p-1
InChIKeyNYPUAUGFMZLQGT-UHFFFAOYSA-M
MW524.34 g/mol
LogP1.63
Rot. Bonds6

About [2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate

[2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate (PubChem CID 87818668) has the molecular formula C20H20F3IO3S and a molecular weight of 524.34 g/mol. Its IUPAC name is [2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate
PubChem CID87818668
Molecular FormulaC20H20F3IO3S
Molecular Weight524.34 g/mol
Exact Mass524.01
IUPAC Name[2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate
SMILESC=CCc1cccc([I+]c2cccc(C)c2)c1CC=C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C19H20I.CHF3O3S/c1-4-8-16-11-7-13-19(18(16)9-5-2)20-17-12-6-10-15(3)14-17;2-1(3,4)8(5,6)7/h4-7,10-14H,1-2,8-9H2,3H3;(H,5,6,7)/q+1;/p-1
InChIKeyNYPUAUGFMZLQGT-UHFFFAOYSA-M
XLogP1.63
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate?
The IUPAC name of [2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate (CID 87818668) is [2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate.
What is the SMILES notation for [2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate?
The canonical SMILES for [2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate is C=CCc1cccc([I+]c2cccc(C)c2)c1CC=C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate?
The InChIKey is NYPUAUGFMZLQGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20I.CHF3O3S/c1-4-8-16-11-7-13-19(18(16)9-5-2)20-17-12-6-10-15(3)14-17;2-1(3,4)8(5,6)7/h4-7,10-14H,1-2,8-9H2,3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate?
[2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate has a molecular weight of 524.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(prop-2-enyl)phenyl]-(3-methylphenyl)iodanium;trifluoromethanesulfonate is sourced from PubChem (CID 87818668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).