2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C18H16BrF3O3S — CID 118432415

IUPAC2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H16BrF3O3S/c19-14-6-4-12(5-7-14)17-11-16(8-9-25-17)26(23,24)15-3-1-2-13(10-15)18(20,21)22/h1-7,10,16-17H,8-9,11H2
InChIKeyNLSARPDVUHPKHD-UHFFFAOYSA-N
MW449.29 g/mol
LogP5.16
Rot. Bonds3

About 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432415) has the molecular formula C18H16BrF3O3S and a molecular weight of 449.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432415
Molecular FormulaC18H16BrF3O3S
Molecular Weight449.29 g/mol
Exact Mass448.00
IUPAC Name2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H16BrF3O3S/c19-14-6-4-12(5-7-14)17-11-16(8-9-25-17)26(23,24)15-3-1-2-13(10-15)18(20,21)22/h1-7,10,16-17H,8-9,11H2
InChIKeyNLSARPDVUHPKHD-UHFFFAOYSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.29
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432415) is 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCOC(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is NLSARPDVUHPKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3O3S/c19-14-6-4-12(5-7-14)17-11-16(8-9-25-17)26(23,24)15-3-1-2-13(10-15)18(20,21)22/h1-7,10,16-17H,8-9,11H2.
What are the key properties of 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 449.29 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).