(4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate

C17H16F3IO3S — CID 174408874

IUPAC(4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)c2cccc(I)c2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3IO3S/c1-16(2,3)11-7-9-12(10-8-11)24-25(22,23)14-6-4-5-13(21)15(14)17(18,19)20/h4-10H,1-3H3
InChIKeyGPPCETJONMDLSG-UHFFFAOYSA-N
MW484.28 g/mol
LogP5.38
Rot. Bonds3

About (4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate

(4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate (PubChem CID 174408874) has the molecular formula C17H16F3IO3S and a molecular weight of 484.28 g/mol. Its IUPAC name is (4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate
PubChem CID174408874
Molecular FormulaC17H16F3IO3S
Molecular Weight484.28 g/mol
Exact Mass483.98
IUPAC Name(4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)c2cccc(I)c2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3IO3S/c1-16(2,3)11-7-9-12(10-8-11)24-25(22,23)14-6-4-5-13(21)15(14)17(18,19)20/h4-10H,1-3H3
InChIKeyGPPCETJONMDLSG-UHFFFAOYSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.28
LogP ≤ 55.38
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate (CID 174408874) is (4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate is CC(C)(C)c1ccc(OS(=O)(=O)c2cccc(I)c2C(F)(F)F)cc1.
What is the InChIKey of (4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate?
The InChIKey is GPPCETJONMDLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3IO3S/c1-16(2,3)11-7-9-12(10-8-11)24-25(22,23)14-6-4-5-13(21)15(14)17(18,19)20/h4-10H,1-3H3.
What are the key properties of (4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate?
(4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate has a molecular weight of 484.28 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 3-iodo-2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 174408874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).