4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane

C42H48F4O11S4 — CID 162264736

IUPAC4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane
SMILESCC(C)Oc1cccc(S(=O)(=O)C2(C)CCOC(c3ccc(S(C)(=O)=O)cc3F)C2)c1.CC1(S(=O)(=O)c2cccc(C(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)cc2F)C1
InChIInChI=1S/C22H27FO6S2.C20H21F3O5S2/c1-15(2)29-16-6-5-7-18(12-16)31(26,27)22(3)10-11-28-21(14-22)19-9-8-17(13-20(19)23)30(4,24)25;1-20(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/h5-9,12-13,15,21H,10-11,14H2,1-4H3;3-7,10-11,18-19H,8-9,12H2,1-2H3
InChIKeyZZTAQRQDYMVASZ-UHFFFAOYSA-N
MW933.09 g/mol
LogP8.35
Rot. Bonds11

About 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane

4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane (PubChem CID 162264736) has the molecular formula C42H48F4O11S4 and a molecular weight of 933.09 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane.

Molecular Properties

Compound Name4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane
PubChem CID162264736
Molecular FormulaC42H48F4O11S4
Molecular Weight933.09 g/mol
Exact Mass932.20
IUPAC Name4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane
SMILESCC(C)Oc1cccc(S(=O)(=O)C2(C)CCOC(c3ccc(S(C)(=O)=O)cc3F)C2)c1.CC1(S(=O)(=O)c2cccc(C(F)F)c2)CCOC(c2ccc(S(C)(=O)=O)cc2F)C1
InChIInChI=1S/C22H27FO6S2.C20H21F3O5S2/c1-15(2)29-16-6-5-7-18(12-16)31(26,27)22(3)10-11-28-21(14-22)19-9-8-17(13-20(19)23)30(4,24)25;1-20(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/h5-9,12-13,15,21H,10-11,14H2,1-4H3;3-7,10-11,18-19H,8-9,12H2,1-2H3
InChIKeyZZTAQRQDYMVASZ-UHFFFAOYSA-N
XLogP8.35
TPSA164.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.09
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane with MolForge

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Related Compounds

[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(trifluoromethanesulfonate)
CID 21964680
[4-[4-[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]iodoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21965037
(4-Butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22316225
Diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23054266
Diphenyl-(9-sulfanylidenexanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23054285
(3-Methoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23133117
1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659
1-Methyl-4-[4-[4-[4-[4-[4-[4-[1,1,3,3-tetrafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 57616677
1-[4-[4-[2-[4-[4-(4-Benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57903589

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
The IUPAC name of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane (CID 162264736) is 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane.
What is the SMILES notation for 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
The canonical SMILES for 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane is CC(C)Oc1cccc(S(=O)(=O)C2(C)CCOC(c3ccc(S(C)(=O)=O)cc3F)C2)c1.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;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
The InChIKey is ZZTAQRQDYMVASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO6S2.C20H21F3O5S2/c1-15(2)29-16-6-5-7-18(12-16)31(26,27)22(3)10-11-28-21(14-22)19-9-8-17(13-20(19)23)30(4,24)25;1-20(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/h5-9,12-13,15,21H,10-11,14H2,1-4H3;3-7,10-11,18-19H,8-9,12H2,1-2H3.
What are the key properties of 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane has a molecular weight of 933.09 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane;2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane is sourced from PubChem (CID 162264736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).