2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid

C144H130F10O19S5 — CID 159288746

IUPAC2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
SMILESC.CC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1SCCc1ccccc1.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C38H32F4O5S.C38H33F3O5S.C36H31F3O4S.C31H30O5S2.CH4/c1-24(2)34-21-28(23-48(45,46)33-18-16-32(17-19-33)47-31-14-12-30(39)13-15-31)36(37(43)44)22-35(34)27-10-8-25(9-11-27)6-7-26-4-3-5-29(20-26)38(40,41)42;1-25(2)34-22-29(24-47(44,45)33-19-17-32(18-20-33)46-31-9-4-3-5-10-31)36(37(42)43)23-35(34)28-15-13-26(14-16-28)11-12-27-7-6-8-30(21-27)38(39,40)41;1-23(2)32-20-29(22-44(42,43)31-17-16-26-7-3-4-8-28(26)19-31)34(35(40)41)21-33(32)27-14-12-24(13-15-27)10-11-25-6-5-9-30(18-25)36(37,38)39;1-22(2)28-19-24(29(31(32)33)20-30(28)37-18-17-23-9-5-3-6-10-23)21-38(34,35)27-15-13-26(14-16-27)36-25-11-7-4-8-12-25;/h3-5,8-22,24H,6-7,23H2,1-2H3,(H,43,44);3-10,13-23,25H,11-12,24H2,1-2H3,(H,42,43);3-9,12-21,23H,10-11,22H2,1-2H3,(H,40,41);3-16,19-20,22H,17-18,21H2,1-2H3,(H,32,33);1H4
InChIKeyKZVNOSGZBCIWSU-UHFFFAOYSA-N
MW2514.92 g/mol
LogP36.98
Rot. Bonds42

About 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid

2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid (PubChem CID 159288746) has the molecular formula C144H130F10O19S5 and a molecular weight of 2514.92 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
PubChem CID159288746
Molecular FormulaC144H130F10O19S5
Molecular Weight2514.92 g/mol
Exact Mass2512.77
IUPAC Name2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
SMILESC.CC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1SCCc1ccccc1.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C38H32F4O5S.C38H33F3O5S.C36H31F3O4S.C31H30O5S2.CH4/c1-24(2)34-21-28(23-48(45,46)33-18-16-32(17-19-33)47-31-14-12-30(39)13-15-31)36(37(43)44)22-35(34)27-10-8-25(9-11-27)6-7-26-4-3-5-29(20-26)38(40,41)42;1-25(2)34-22-29(24-47(44,45)33-19-17-32(18-20-33)46-31-9-4-3-5-10-31)36(37(42)43)23-35(34)28-15-13-26(14-16-28)11-12-27-7-6-8-30(21-27)38(39,40)41;1-23(2)32-20-29(22-44(42,43)31-17-16-26-7-3-4-8-28(26)19-31)34(35(40)41)21-33(32)27-14-12-24(13-15-27)10-11-25-6-5-9-30(18-25)36(37,38)39;1-22(2)28-19-24(29(31(32)33)20-30(28)37-18-17-23-9-5-3-6-10-23)21-38(34,35)27-15-13-26(14-16-27)36-25-11-7-4-8-12-25;/h3-5,8-22,24H,6-7,23H2,1-2H3,(H,43,44);3-10,13-23,25H,11-12,24H2,1-2H3,(H,42,43);3-9,12-21,23H,10-11,22H2,1-2H3,(H,40,41);3-16,19-20,22H,17-18,21H2,1-2H3,(H,32,33);1H4
InChIKeyKZVNOSGZBCIWSU-UHFFFAOYSA-N
XLogP36.98
TPSA313.45 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002514.92
LogP ≤ 536.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid with MolForge

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Related Compounds

{6-Fluoro-3-methyl-4-[4-(4-trifluoromethoxy-benzenesulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
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3-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl]sulfanylpropane-1-sulfonic acid
CID 58693264
[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
CID 59228894
4-[(1E,5E)-6-(4-carboxy-2-fluorophenyl)-2-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-1,6-difluoro-5-(4,4,7-trimethyl-2,3-dihydrothiochromen-6-yl)hexa-1,5-dienyl]-3-fluorobenzoic acid
CID 70476642
2-Methyl-5-[1-[4-(trifluoromethyl)phenyl]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-yl]sulfonylbenzoic acid
CID 87913781
[5-(3-Methoxysulfonyl-4-methylbenzoyl)-2-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]methanesulfonic acid
CID 88292872
[2-[4-[3,5-Dimethyl-4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylphenoxy]-5-(3-methoxysulfonyl-4-methylbenzoyl)phenyl]methanesulfonic acid
CID 88292882
[2-[6-Fluoro-4-(2-fluoro-4-methylsulfonylphenoxy)-3-methylnaphthalen-2-yl]acetyl] 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetate
CID 90885329
[4-[1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyloxy(diphenyl)-lambda4-sulfanyl]phenyl] 2-phenanthren-9-ylacetate
CID 139785764
[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;[1-(2-naphthalen-2-yl-2-oxoethyl)thiolan-1-yl] trifluoromethanesulfonate
CID 139973418
Benzenesulfonylbenzene;1,2-dimethyl-3-(methylsulfanylmethyl)benzene;1,2-dimethyl-3-(2-phenylpropan-2-yl)benzene;ethane;1-ethyl-2,3-dimethylbenzene;(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)benzene;methoxymethane;methylsulfanylethane;methylsulfanylmethylcyclohexane;methylsulfanylmethylcyclopentane;naphthalene;phenyl benzoate;phenylsulfanylbenzene;propane
CID 157058203

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid (CID 159288746) is 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid is C.CC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1SCCc1ccccc1.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
The InChIKey is KZVNOSGZBCIWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F4O5S.C38H33F3O5S.C36H31F3O4S.C31H30O5S2.CH4/c1-24(2)34-21-28(23-48(45,46)33-18-16-32(17-19-33)47-31-14-12-30(39)13-15-31)36(37(43)44)22-35(34)27-10-8-25(9-11-27)6-7-26-4-3-5-29(20-26)38(40,41)42;1-25(2)34-22-29(24-47(44,45)33-19-17-32(18-20-33)46-31-9-4-3-5-10-31)36(37(42)43)23-35(34)28-15-13-26(14-16-28)11-12-27-7-6-8-30(21-27)38(39,40)41;1-23(2)32-20-29(22-44(42,43)31-17-16-26-7-3-4-8-28(26)19-31)34(35(40)41)21-33(32)27-14-12-24(13-15-27)10-11-25-6-5-9-30(18-25)36(37,38)39;1-22(2)28-19-24(29(31(32)33)20-30(28)37-18-17-23-9-5-3-6-10-23)21-38(34,35)27-15-13-26(14-16-27)36-25-11-7-4-8-12-25;/h3-5,8-22,24H,6-7,23H2,1-2H3,(H,43,44);3-10,13-23,25H,11-12,24H2,1-2H3,(H,42,43);3-9,12-21,23H,10-11,22H2,1-2H3,(H,40,41);3-16,19-20,22H,17-18,21H2,1-2H3,(H,32,33);1H4.
What are the key properties of 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid has a molecular weight of 2514.92 g/mol, XLogP of 36.98, 42 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenoxy)phenyl]sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;methane;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-[(4-phenoxyphenyl)sulfonylmethyl]-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 159288746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).