2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane

C19H17BrF4O3S — CID 118432426

IUPAC2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane
SMILESCC1(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H17BrF4O3S/c1-18(6-7-27-17(11-18)12-2-4-14(20)5-3-12)28(25,26)16-9-13(19(22,23)24)8-15(21)10-16/h2-5,8-10,17H,6-7,11H2,1H3
InChIKeyXTIFUFPQVWPKQY-UHFFFAOYSA-N
MW481.31 g/mol
LogP5.69
Rot. Bonds3

About 2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane

2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane (PubChem CID 118432426) has the molecular formula C19H17BrF4O3S and a molecular weight of 481.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane
PubChem CID118432426
Molecular FormulaC19H17BrF4O3S
Molecular Weight481.31 g/mol
Exact Mass480.00
IUPAC Name2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane
SMILESCC1(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CCOC(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H17BrF4O3S/c1-18(6-7-27-17(11-18)12-2-4-14(20)5-3-12)28(25,26)16-9-13(19(22,23)24)8-15(21)10-16/h2-5,8-10,17H,6-7,11H2,1H3
InChIKeyXTIFUFPQVWPKQY-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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Related Compounds

4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyl-2-(4-methylsulfanylphenyl)oxane
CID 118432462
5-bromo-3-fluoro-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434304
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
CID 118432472
2-methyl-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazol-5-one
CID 118434295
4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane
CID 118443654
(2R,4S)-2-(4-chlorophenyl)-4-methyl-4-(3-methylphenyl)sulfonyloxane
CID 118443624
(2S,4S)-2-(4-chlorophenyl)-4-methyl-4-(3-methylphenyl)sulfonyloxane
CID 118443628
[2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 175304563
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
2-(4-chlorophenyl)-4-methoxy-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 174833807

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane?
The IUPAC name of 2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane (CID 118432426) is 2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane.
What is the SMILES notation for 2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane?
The canonical SMILES for 2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane is CC1(S(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CCOC(c2ccc(Br)cc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane?
The InChIKey is XTIFUFPQVWPKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF4O3S/c1-18(6-7-27-17(11-18)12-2-4-14(20)5-3-12)28(25,26)16-9-13(19(22,23)24)8-15(21)10-16/h2-5,8-10,17H,6-7,11H2,1H3.
What are the key properties of 2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane?
2-(4-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane 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-bromophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-4-methyloxane is sourced from PubChem (CID 118432426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).