4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane

C19H19F3O5S2 — CID 123799176

IUPAC4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane
SMILESCS(=O)(=O)c1ccc(C2CC(S(=O)(=O)c3cccc(C(F)F)c3)CCO2)cc1F
InChIInChI=1S/C19H19F3O5S2/c1-28(23,24)18-6-5-12(10-16(18)20)17-11-15(7-8-27-17)29(25,26)14-4-2-3-13(9-14)19(21)22/h2-6,9-10,15,17,19H,7-8,11H2,1H3
InChIKeyCHIYSZMXNLXGHI-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.86
Rot. Bonds5

About 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane

4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane (PubChem CID 123799176) has the molecular formula C19H19F3O5S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane.

Molecular Properties

Compound Name4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane
PubChem CID123799176
Molecular FormulaC19H19F3O5S2
Molecular Weight448.48 g/mol
Exact Mass448.06
IUPAC Name4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane
SMILESCS(=O)(=O)c1ccc(C2CC(S(=O)(=O)c3cccc(C(F)F)c3)CCO2)cc1F
InChIInChI=1S/C19H19F3O5S2/c1-28(23,24)18-6-5-12(10-16(18)20)17-11-15(7-8-27-17)29(25,26)14-4-2-3-13(9-14)19(21)22/h2-6,9-10,15,17,19H,7-8,11H2,1H3
InChIKeyCHIYSZMXNLXGHI-UHFFFAOYSA-N
XLogP3.86
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[2-[(2,6-Difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane
CID 118219068
US9771320, Example 73
CID 118220699
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
2-(Benzenesulfonyl)-3-(4-fluorophenyl)oxirane
CID 73345888
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
[3-(Benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
CID 72708013
(2R,3S)-2-Phenyl-3-((4-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran
CID 85090297
(2R,3S)-2-(2-Fluorophenyl)-3-(phenylthio)tetrahydro-2H-pyran
CID 85090299
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229
1-methyl-4-[(E)-2-[1,1,1-trifluoro-4-(4-methylphenyl)sulfonyl-2-phenylbut-3-yn-2-yl]oxyethenyl]sulfonylbenzene
CID 134932225
(2R,3R,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]oxolane
CID 139047866
1-(2-Tert-butylperoxy-2-phenylethyl)sulfonyl-4-fluorobenzene
CID 154711756

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane?
The IUPAC name of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane (CID 123799176) is 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane.
What is the SMILES notation for 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane?
The canonical SMILES for 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane is CS(=O)(=O)c1ccc(C2CC(S(=O)(=O)c3cccc(C(F)F)c3)CCO2)cc1F.
What is the InChIKey of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane?
The InChIKey is CHIYSZMXNLXGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O5S2/c1-28(23,24)18-6-5-12(10-16(18)20)17-11-15(7-8-27-17)29(25,26)14-4-2-3-13(9-14)19(21)22/h2-6,9-10,15,17,19H,7-8,11H2,1H3.
What are the key properties of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane?
4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane has a molecular weight of 448.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane is sourced from PubChem (CID 123799176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).