5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid

C20H26F3IO3S — CID 175707907

IUPAC5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid
SMILESCC1=CC(C)(c2ccccc2C(C)(C)C)C(I)C(C)=C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C19H25I.CHF3O3S/c1-13-11-14(2)17(20)19(6,12-13)16-10-8-7-9-15(16)18(3,4)5;2-1(3,4)8(5,6)7/h7-12,17H,1-6H3;(H,5,6,7)
InChIKeyMHENJSNSLSIART-UHFFFAOYSA-N
MW530.39 g/mol
LogP6.35
Rot. Bonds1

About 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid

5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid (PubChem CID 175707907) has the molecular formula C20H26F3IO3S and a molecular weight of 530.39 g/mol. Its IUPAC name is 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid
PubChem CID175707907
Molecular FormulaC20H26F3IO3S
Molecular Weight530.39 g/mol
Exact Mass530.06
IUPAC Name5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid
SMILESCC1=CC(C)(c2ccccc2C(C)(C)C)C(I)C(C)=C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C19H25I.CHF3O3S/c1-13-11-14(2)17(20)19(6,12-13)16-10-8-7-9-15(16)18(3,4)5;2-1(3,4)8(5,6)7/h7-12,17H,1-6H3;(H,5,6,7)
InChIKeyMHENJSNSLSIART-UHFFFAOYSA-N
XLogP6.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.39
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid?
The IUPAC name of 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid (CID 175707907) is 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid.
What is the SMILES notation for 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid?
The canonical SMILES for 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid is CC1=CC(C)(c2ccccc2C(C)(C)C)C(I)C(C)=C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid?
The InChIKey is MHENJSNSLSIART-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25I.CHF3O3S/c1-13-11-14(2)17(20)19(6,12-13)16-10-8-7-9-15(16)18(3,4)5;2-1(3,4)8(5,6)7/h7-12,17H,1-6H3;(H,5,6,7).
What are the key properties of 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid?
5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid has a molecular weight of 530.39 g/mol, XLogP of 6.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butylphenyl)-6-iodo-1,3,5-trimethylcyclohexa-1,3-diene;trifluoromethanesulfonic acid is sourced from PubChem (CID 175707907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).