(2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate

C16H15F3INO3S — CID 11005405

IUPAC(2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate
SMILESCC1=C(C)CC([I+]c2ccccc2)=C(C#N)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H15IN.CHF3O3S/c1-11-8-13(10-17)15(9-12(11)2)16-14-6-4-3-5-7-14;2-1(3,4)8(5,6)7/h3-7H,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGVCKLQHPBIZHCH-UHFFFAOYSA-M
MW485.27 g/mol
LogP0.90
Rot. Bonds2

About (2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate

(2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate (PubChem CID 11005405) has the molecular formula C16H15F3INO3S and a molecular weight of 485.27 g/mol. Its IUPAC name is (2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate
PubChem CID11005405
Molecular FormulaC16H15F3INO3S
Molecular Weight485.27 g/mol
Exact Mass484.98
IUPAC Name(2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate
SMILESCC1=C(C)CC([I+]c2ccccc2)=C(C#N)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H15IN.CHF3O3S/c1-11-8-13(10-17)15(9-12(11)2)16-14-6-4-3-5-7-14;2-1(3,4)8(5,6)7/h3-7H,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyGVCKLQHPBIZHCH-UHFFFAOYSA-M
XLogP0.90
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.27
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate?
The IUPAC name of (2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate (CID 11005405) is (2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate.
What is the SMILES notation for (2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate?
The canonical SMILES for (2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate is CC1=C(C)CC([I+]c2ccccc2)=C(C#N)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate?
The InChIKey is GVCKLQHPBIZHCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15IN.CHF3O3S/c1-11-8-13(10-17)15(9-12(11)2)16-14-6-4-3-5-7-14;2-1(3,4)8(5,6)7/h3-7H,8-9H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate?
(2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate has a molecular weight of 485.27 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4,5-dimethylcyclohexa-1,4-dien-1-yl)-phenyliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 11005405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).