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

C19H17BrF4O3S — CID 118432370

IUPAC2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C19H17BrF4O3S/c1-18(28(25,26)14-4-2-3-13(10-14)19(22,23)24)7-8-27-17(11-18)12-5-6-15(20)16(21)9-12/h2-6,9-10,17H,7-8,11H2,1H3
InChIKeyPOUXBWNCZYEHCC-UHFFFAOYSA-N
MW481.31 g/mol
LogP5.69
Rot. Bonds3

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

2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 118432370) has the molecular formula C19H17BrF4O3S and a molecular weight of 481.31 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID118432370
Molecular FormulaC19H17BrF4O3S
Molecular Weight481.31 g/mol
Exact Mass480.00
IUPAC Name2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C19H17BrF4O3S/c1-18(28(25,26)14-4-2-3-13(10-14)19(22,23)24)7-8-27-17(11-18)12-5-6-15(20)16(21)9-12/h2-6,9-10,17H,7-8,11H2,1H3
InChIKeyPOUXBWNCZYEHCC-UHFFFAOYSA-N
XLogP5.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.31
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 118432370) is 2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ccc(Br)c(F)c2)C1.
What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is POUXBWNCZYEHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF4O3S/c1-18(28(25,26)14-4-2-3-13(10-14)19(22,23)24)7-8-27-17(11-18)12-5-6-15(20)16(21)9-12/h2-6,9-10,17H,7-8,11H2,1H3.
What are the key properties of 2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 481.31 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-fluorophenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 118432370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).