2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane

C22H27FO6S2 — CID 118432522

IUPAC2-(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
InChIInChI=1S/C22H27FO6S2/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/h5-9,12-13,15,21H,10-11,14H2,1-4H3
InChIKeyPYRSNBLRMYSZAN-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.10
Rot. Bonds6

About 2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane

2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane (PubChem CID 118432522) has the molecular formula C22H27FO6S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane.

Molecular Properties

Compound Name2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane
PubChem CID118432522
Molecular FormulaC22H27FO6S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC Name2-(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
InChIInChI=1S/C22H27FO6S2/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/h5-9,12-13,15,21H,10-11,14H2,1-4H3
InChIKeyPYRSNBLRMYSZAN-UHFFFAOYSA-N
XLogP4.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[2-(2-fluoro-4-methylsulfanylphenyl)-4-methyloxan-4-yl]sulfonylphenyl] trifluoromethanesulfonate
CID 118432502
2-(4-chlorophenyl)-4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxane
CID 118432472
2-(4-bromo-2-fluorophenyl)-4-(3-propan-2-yloxyphenyl)sulfonyloxane
CID 118432416
(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
3-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethoxy)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyridine
CID 118434447
3-[(2S,4S)-4-methyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-5-methylsulfonylpyridine
CID 118445029
3-chloro-5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
CID 118434247
4-methyl-4-(3-methylphenyl)sulfonyl-2-[3-methylsulfonyl-4-(trifluoromethyl)phenyl]oxane
CID 118443654
5-methylsulfonyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyridine
CID 118434254
5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-1H-pyrazole
CID 129023668
[3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174834109

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
The IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane (CID 118432522) is 2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane.
What is the SMILES notation for 2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
The canonical SMILES for 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.
What is the InChIKey of 2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
The InChIKey is PYRSNBLRMYSZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO6S2/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/h5-9,12-13,15,21H,10-11,14H2,1-4H3.
What are the key properties of 2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane?
2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane has a molecular weight of 470.58 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-yloxyphenyl)sulfonyloxane is sourced from PubChem (CID 118432522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).