tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate

C25H22F4O5S — CID 91331895

IUPACtert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H22F4O5S/c1-24(2,3)34-23(30)15-33-21-11-10-17(26)14-19(21)16-9-12-22(20(13-16)25(27,28)29)35(31,32)18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
InChIKeyHBFNSBAXXNLXJF-UHFFFAOYSA-N
MW510.51 g/mol
LogP6.06
Rot. Bonds6

About tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate

tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate (PubChem CID 91331895) has the molecular formula C25H22F4O5S and a molecular weight of 510.51 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate
PubChem CID91331895
Molecular FormulaC25H22F4O5S
Molecular Weight510.51 g/mol
Exact Mass510.11
IUPAC Nametert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C25H22F4O5S/c1-24(2,3)34-23(30)15-33-21-11-10-17(26)14-19(21)16-9-12-22(20(13-16)25(27,28)29)35(31,32)18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
InChIKeyHBFNSBAXXNLXJF-UHFFFAOYSA-N
XLogP6.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]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
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
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
(2R)-2-(4''-(ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)propanoic acid
CID 54585643
2-(3''-(Ethylsulfonyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54587656
2-[4-[[3-(2-Fluorophenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145965138

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate (CID 91331895) is tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate?
The InChIKey is HBFNSBAXXNLXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4O5S/c1-24(2,3)34-23(30)15-33-21-11-10-17(26)14-19(21)16-9-12-22(20(13-16)25(27,28)29)35(31,32)18-7-5-4-6-8-18/h4-14H,15H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate?
tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate has a molecular weight of 510.51 g/mol, XLogP of 6.06, 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-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate is sourced from PubChem (CID 91331895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).