3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride

C8H5BrClF3O3S — CID 43154937

IUPAC3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCC(F)(F)F)c(Br)c1
InChIInChI=1S/C8H5BrClF3O3S/c9-6-3-5(17(10,14)15)1-2-7(6)16-4-8(11,12)13/h1-3H,4H2
InChIKeyARBXYMSYJKMKFD-UHFFFAOYSA-N
MW353.54 g/mol
LogP3.32
Rot. Bonds3

About 3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride

3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride (PubChem CID 43154937) has the molecular formula C8H5BrClF3O3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
PubChem CID43154937
Molecular FormulaC8H5BrClF3O3S
Molecular Weight353.54 g/mol
Exact Mass351.88
IUPAC Name3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OCC(F)(F)F)c(Br)c1
InChIInChI=1S/C8H5BrClF3O3S/c9-6-3-5(17(10,14)15)1-2-7(6)16-4-8(11,12)13/h1-3H,4H2
InChIKeyARBXYMSYJKMKFD-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride (CID 43154937) is 3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(OCC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
The InChIKey is ARBXYMSYJKMKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClF3O3S/c9-6-3-5(17(10,14)15)1-2-7(6)16-4-8(11,12)13/h1-3H,4H2.
What are the key properties of 3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride?
3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride has a molecular weight of 353.54 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 43154937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).