(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate

C11H12F3IO3S — CID 121223682

IUPAC(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(I)c1
InChIInChI=1S/C11H12F3IO3S/c1-10(2,3)7-4-5-9(8(15)6-7)18-19(16,17)11(12,13)14/h4-6H,1-3H3
InChIKeyFSAUZMVBSRHLOO-UHFFFAOYSA-N
MW408.18 g/mol
LogP3.82
Rot. Bonds2

About (4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate

(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate (PubChem CID 121223682) has the molecular formula C11H12F3IO3S and a molecular weight of 408.18 g/mol. Its IUPAC name is (4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
PubChem CID121223682
Molecular FormulaC11H12F3IO3S
Molecular Weight408.18 g/mol
Exact Mass407.95
IUPAC Name(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(I)c1
InChIInChI=1S/C11H12F3IO3S/c1-10(2,3)7-4-5-9(8(15)6-7)18-19(16,17)11(12,13)14/h4-6H,1-3H3
InChIKeyFSAUZMVBSRHLOO-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.18
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-2-iodophenyl) trifluoromethanesulfonate
CID 135038128
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022
(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
(2-bromo-4-iodophenyl) trifluoromethanesulfonate
CID 138967530
[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
CID 87583736
(4-tert-butyl-2,3-dichlorophenyl) trifluoromethanesulfonate
CID 23530902
(7-iodospiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl) trifluoromethanesulfonate
CID 90137415
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977
[5-iodo-1-[5-iodo-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 130383942
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
[4-methoxy-2-(trimethyl-λ4-sulfanyl)phenyl] trifluoromethanesulfonate
CID 134505136
(4-tert-butyl-2,3-diphenylphenyl) trifluoromethanesulfonate
CID 23431550

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate?
The IUPAC name of (4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate (CID 121223682) is (4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate is CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(I)c1.
What is the InChIKey of (4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate?
The InChIKey is FSAUZMVBSRHLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IO3S/c1-10(2,3)7-4-5-9(8(15)6-7)18-19(16,17)11(12,13)14/h4-6H,1-3H3.
What are the key properties of (4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate?
(4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate has a molecular weight of 408.18 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-iodophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 121223682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).