4-bromo-2-(trifluoromethoxy)benzenesulfinate

C7H3BrF3O3S- — CID 67058757

IUPAC4-bromo-2-(trifluoromethoxy)benzenesulfinate
SMILESO=S([O-])c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C7H4BrF3O3S/c8-4-1-2-6(15(12)13)5(3-4)14-7(9,10)11/h1-3H,(H,12,13)/p-1
InChIKeyIHWXFEAPIPKESP-UHFFFAOYSA-M
MW304.06 g/mol
LogP2.59
Rot. Bonds2

About 4-bromo-2-(trifluoromethoxy)benzenesulfinate

4-bromo-2-(trifluoromethoxy)benzenesulfinate (PubChem CID 67058757) has the molecular formula C7H3BrF3O3S- and a molecular weight of 304.06 g/mol. Its IUPAC name is 4-bromo-2-(trifluoromethoxy)benzenesulfinate.

Molecular Properties

Compound Name4-bromo-2-(trifluoromethoxy)benzenesulfinate
PubChem CID67058757
Molecular FormulaC7H3BrF3O3S-
Molecular Weight304.06 g/mol
Exact Mass302.89
IUPAC Name4-bromo-2-(trifluoromethoxy)benzenesulfinate
SMILESO=S([O-])c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C7H4BrF3O3S/c8-4-1-2-6(15(12)13)5(3-4)14-7(9,10)11/h1-3H,(H,12,13)/p-1
InChIKeyIHWXFEAPIPKESP-UHFFFAOYSA-M
XLogP2.59
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.06
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(trifluoromethoxy)benzenesulfinate?
The IUPAC name of 4-bromo-2-(trifluoromethoxy)benzenesulfinate (CID 67058757) is 4-bromo-2-(trifluoromethoxy)benzenesulfinate.
What is the SMILES notation for 4-bromo-2-(trifluoromethoxy)benzenesulfinate?
The canonical SMILES for 4-bromo-2-(trifluoromethoxy)benzenesulfinate is O=S([O-])c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-2-(trifluoromethoxy)benzenesulfinate?
The InChIKey is IHWXFEAPIPKESP-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4BrF3O3S/c8-4-1-2-6(15(12)13)5(3-4)14-7(9,10)11/h1-3H,(H,12,13)/p-1.
What are the key properties of 4-bromo-2-(trifluoromethoxy)benzenesulfinate?
4-bromo-2-(trifluoromethoxy)benzenesulfinate has a molecular weight of 304.06 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(trifluoromethoxy)benzenesulfinate is sourced from PubChem (CID 67058757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).