tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate

C25H24F2O5S — CID 90806117

IUPACtert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate
SMILESCc1ccc(OCC(=O)OC(C)(C)C)c(-c2ccc(S(=O)(=O)c3ccc(F)cc3)cc2F)c1
InChIInChI=1S/C25H24F2O5S/c1-16-5-12-23(31-15-24(28)32-25(2,3)4)21(13-16)20-11-10-19(14-22(20)27)33(29,30)18-8-6-17(26)7-9-18/h5-14H,15H2,1-4H3
InChIKeyYYJNJAVNWLWCKL-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.49
Rot. Bonds6

About tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate

tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate (PubChem CID 90806117) has the molecular formula C25H24F2O5S and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate
PubChem CID90806117
Molecular FormulaC25H24F2O5S
Molecular Weight474.53 g/mol
Exact Mass474.13
IUPAC Nametert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate
SMILESCc1ccc(OCC(=O)OC(C)(C)C)c(-c2ccc(S(=O)(=O)c3ccc(F)cc3)cc2F)c1
InChIInChI=1S/C25H24F2O5S/c1-16-5-12-23(31-15-24(28)32-25(2,3)4)21(13-16)20-11-10-19(14-22(20)27)33(29,30)18-8-6-17(26)7-9-18/h5-14H,15H2,1-4H3
InChIKeyYYJNJAVNWLWCKL-UHFFFAOYSA-N
XLogP5.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate with MolForge

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Related Compounds

2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
2-(5-Ethyl-4''-(methylsulfonyl)biphenyl-2-yloxy)acetic acid
CID 9884103
3-(3,4-Difluorophenoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-5H-furan-2-one
CID 9908624
3-(4-Fluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 9929562
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenoxy-5H-furan-2-one
CID 9950669
3-(3-Fluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156369
3-(3,5-Difluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10200639
3-(2,4-Difluorophenoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-5H-furan-2-one
CID 10200640
1,2-Difluoro-4-(4-methoxy-3-methylpheny)-5-[4-(methylsulfonyl)phenyl]benzene
CID 10739009
2-(4''-(Ethylthio)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 11382710
2-(4''-(Methylsulfonyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54580765
(2S)-2-(4''-(ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)propanoic acid
CID 54584707

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate (CID 90806117) is tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate is Cc1ccc(OCC(=O)OC(C)(C)C)c(-c2ccc(S(=O)(=O)c3ccc(F)cc3)cc2F)c1.
What is the InChIKey of tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate?
The InChIKey is YYJNJAVNWLWCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2O5S/c1-16-5-12-23(31-15-24(28)32-25(2,3)4)21(13-16)20-11-10-19(14-22(20)27)33(29,30)18-8-6-17(26)7-9-18/h5-14H,15H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate?
tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate has a molecular weight of 474.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-fluoro-4-(4-fluorophenyl)sulfonylphenyl]-4-methylphenoxy]acetate is sourced from PubChem (CID 90806117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).