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

C19H18BrF3O3S — CID 118432457

IUPAC2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H18BrF3O3S/c1-18(9-10-26-17(12-18)13-5-7-15(20)8-6-13)27(24,25)16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3
InChIKeyQFDJXIDLEZSDIX-UHFFFAOYSA-N
MW463.32 g/mol
LogP5.55
Rot. Bonds3

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

2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432457) has the molecular formula C19H18BrF3O3S and a molecular weight of 463.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432457
Molecular FormulaC19H18BrF3O3S
Molecular Weight463.32 g/mol
Exact Mass462.01
IUPAC Name2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H18BrF3O3S/c1-18(9-10-26-17(12-18)13-5-7-15(20)8-6-13)27(24,25)16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3
InChIKeyQFDJXIDLEZSDIX-UHFFFAOYSA-N
XLogP5.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432457) is 2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is QFDJXIDLEZSDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3O3S/c1-18(9-10-26-17(12-18)13-5-7-15(20)8-6-13)27(24,25)16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10,12H2,1H3.
What are the key properties of 2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(4-bromophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 463.32 g/mol, XLogP of 5.55, 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-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).