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

C20H21F3O5S2 — CID 118432487

IUPAC4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)cc2F)C1
InChIInChI=1S/C20H21F3O5S2/c1-20(30(26,27)15-5-3-4-13(10-15)19(22)23)8-9-28-18(12-20)16-7-6-14(11-17(16)21)29(2,24)25/h3-7,10-11,18-19H,8-9,12H2,1-2H3
InChIKeyGNDZVVQQLKVZDY-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.25
Rot. Bonds5

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

4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane (PubChem CID 118432487) has the molecular formula C20H21F3O5S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane.

Molecular Properties

Compound Name4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
PubChem CID118432487
Molecular FormulaC20H21F3O5S2
Molecular Weight462.51 g/mol
Exact Mass462.08
IUPAC Name4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
SMILESCC1(S(=O)(=O)c2cccc(C(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)cc2F)C1
InChIInChI=1S/C20H21F3O5S2/c1-20(30(26,27)15-5-3-4-13(10-15)19(22)23)8-9-28-18(12-20)16-7-6-14(11-17(16)21)29(2,24)25/h3-7,10-11,18-19H,8-9,12H2,1-2H3
InChIKeyGNDZVVQQLKVZDY-UHFFFAOYSA-N
XLogP4.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.25
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
US9771320, Example 56
CID 118220755
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
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
4-(Benzenesulfonyl)-4-fluoro-1-phenylmethoxyoctan-3-ol
CID 102270642
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
The IUPAC name of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane (CID 118432487) is 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane.
What is the SMILES notation for 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
The canonical SMILES for 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane is CC1(S(=O)(=O)c2cccc(C(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)cc2F)C1.
What is the InChIKey of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
The InChIKey is GNDZVVQQLKVZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O5S2/c1-20(30(26,27)15-5-3-4-13(10-15)19(22)23)8-9-28-18(12-20)16-7-6-14(11-17(16)21)29(2,24)25/h3-7,10-11,18-19H,8-9,12H2,1-2H3.
What are the key properties of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane?
4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane has a molecular weight of 462.51 g/mol, XLogP of 4.25, 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-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane is sourced from PubChem (CID 118432487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).