4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide

C7H3BrF3IO2S — CID 89246354

IUPAC4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide
SMILESO=S(=O)(I)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C7H3BrF3IO2S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H
InChIKeyDQBJQLNZEMZKKH-UHFFFAOYSA-N
MW414.97 g/mol
LogP3.59
Rot. Bonds1

About 4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide

4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide (PubChem CID 89246354) has the molecular formula C7H3BrF3IO2S and a molecular weight of 414.97 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide
PubChem CID89246354
Molecular FormulaC7H3BrF3IO2S
Molecular Weight414.97 g/mol
Exact Mass413.80
IUPAC Name4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide
SMILESO=S(=O)(I)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C7H3BrF3IO2S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H
InChIKeyDQBJQLNZEMZKKH-UHFFFAOYSA-N
XLogP3.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.97
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 11687831
CID 11687831
CID 2778611
CID 2778611
CID 2781338
CID 2781338
CID 2737536
CID 2737536
CID 2778392
CID 2778392
CID 2778606
CID 2778606
CID 2778608
CID 2778608
CID 2778610
CID 2778610
CID 50997996
CID 50997996
CID 58509331
CID 58509331
CID 138989362
CID 138989362
CID 98462907
CID 98462907

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide?
The IUPAC name of 4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide (CID 89246354) is 4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide.
What is the SMILES notation for 4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide?
The canonical SMILES for 4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide is O=S(=O)(I)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide?
The InChIKey is DQBJQLNZEMZKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3IO2S/c8-4-1-2-6(15(12,13)14)5(3-4)7(9,10)11/h1-3H.
What are the key properties of 4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide?
4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide has a molecular weight of 414.97 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trifluoromethyl)benzenesulfonyl iodide is sourced from PubChem (CID 89246354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).