ditert-butyliodanium;trifluoromethanesulfonate

C9H18F3IO3S — CID 87291991

IUPACditert-butyliodanium;trifluoromethanesulfonate
SMILESCC(C)(C)[I+]C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18I.CHF3O3S/c1-7(2,3)9-8(4,5)6;2-1(3,4)8(5,6)7/h1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyXVOHQJOCVZGTLI-UHFFFAOYSA-M
MW390.21 g/mol
LogP-0.28
Rot. Bonds

About ditert-butyliodanium;trifluoromethanesulfonate

ditert-butyliodanium;trifluoromethanesulfonate (PubChem CID 87291991) has the molecular formula C9H18F3IO3S and a molecular weight of 390.21 g/mol. Its IUPAC name is ditert-butyliodanium;trifluoromethanesulfonate.

Molecular Properties

Compound Nameditert-butyliodanium;trifluoromethanesulfonate
PubChem CID87291991
Molecular FormulaC9H18F3IO3S
Molecular Weight390.21 g/mol
Exact Mass390.00
IUPAC Nameditert-butyliodanium;trifluoromethanesulfonate
SMILESCC(C)(C)[I+]C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18I.CHF3O3S/c1-7(2,3)9-8(4,5)6;2-1(3,4)8(5,6)7/h1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyXVOHQJOCVZGTLI-UHFFFAOYSA-M
XLogP-0.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ditert-butyliodanium;trifluoromethanesulfonate 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 ditert-butyliodanium;trifluoromethanesulfonate?
The IUPAC name of ditert-butyliodanium;trifluoromethanesulfonate (CID 87291991) is ditert-butyliodanium;trifluoromethanesulfonate.
What is the SMILES notation for ditert-butyliodanium;trifluoromethanesulfonate?
The canonical SMILES for ditert-butyliodanium;trifluoromethanesulfonate is CC(C)(C)[I+]C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ditert-butyliodanium;trifluoromethanesulfonate?
The InChIKey is XVOHQJOCVZGTLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18I.CHF3O3S/c1-7(2,3)9-8(4,5)6;2-1(3,4)8(5,6)7/h1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of ditert-butyliodanium;trifluoromethanesulfonate?
ditert-butyliodanium;trifluoromethanesulfonate has a molecular weight of 390.21 g/mol, XLogP of -0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyliodanium;trifluoromethanesulfonate is sourced from PubChem (CID 87291991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).