2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

C132H118F6O20S6 — CID 160848862

IUPAC2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESCC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(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(COc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1SCCc1ccccc1
InChIInChI=1S/C37H31F3O6S.C35H29F3O5S.C31H30O5S2.C29H28O4S2/c1-24(2)33-19-27(23-47(43,44)32-17-15-30(16-18-32)46-29-8-4-3-5-9-29)35(36(41)42)21-34(33)26-13-11-25(12-14-26)22-45-31-10-6-7-28(20-31)37(38,39)40;1-22(2)31-17-27(21-44(41,42)30-15-14-24-6-3-4-7-26(24)16-30)33(34(39)40)19-32(31)25-12-10-23(11-13-25)20-43-29-9-5-8-28(18-29)35(36,37)38;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;1-20(2)26-17-24(19-35(32,33)25-13-12-22-10-6-7-11-23(22)16-25)27(29(30)31)18-28(26)34-15-14-21-8-4-3-5-9-21/h3-21,24H,22-23H2,1-2H3,(H,41,42);3-19,22H,20-21H2,1-2H3,(H,39,40);3-16,19-20,22H,17-18,21H2,1-2H3,(H,32,33);3-13,16-18,20H,14-15,19H2,1-2H3,(H,30,31)
InChIKeySIZPQLKUGSVLNF-UHFFFAOYSA-N
MW2330.77 g/mol
LogP33.02
Rot. Bonds40

About 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid

2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 160848862) has the molecular formula C132H118F6O20S6 and a molecular weight of 2330.77 g/mol. Its IUPAC name is 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
PubChem CID160848862
Molecular FormulaC132H118F6O20S6
Molecular Weight2330.77 g/mol
Exact Mass2328.64
IUPAC Name2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
SMILESCC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(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(COc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1SCCc1ccccc1
InChIInChI=1S/C37H31F3O6S.C35H29F3O5S.C31H30O5S2.C29H28O4S2/c1-24(2)33-19-27(23-47(43,44)32-17-15-30(16-18-32)46-29-8-4-3-5-9-29)35(36(41)42)21-34(33)26-13-11-25(12-14-26)22-45-31-10-6-7-28(20-31)37(38,39)40;1-22(2)31-17-27(21-44(41,42)30-15-14-24-6-3-4-7-26(24)16-30)33(34(39)40)19-32(31)25-12-10-23(11-13-25)20-43-29-9-5-8-28(18-29)35(36,37)38;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;1-20(2)26-17-24(19-35(32,33)25-13-12-22-10-6-7-11-23(22)16-25)27(29(30)31)18-28(26)34-15-14-21-8-4-3-5-9-21/h3-21,24H,22-23H2,1-2H3,(H,41,42);3-19,22H,20-21H2,1-2H3,(H,39,40);3-16,19-20,22H,17-18,21H2,1-2H3,(H,32,33);3-13,16-18,20H,14-15,19H2,1-2H3,(H,30,31)
InChIKeySIZPQLKUGSVLNF-UHFFFAOYSA-N
XLogP33.02
TPSA322.68 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002330.77
LogP ≤ 533.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

7-[(2,6-Dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
CID 42630803
[2-Methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 18688734
Methyl 7-phenylmethoxy-4-(trifluoromethylsulfonyl)naphthalene-2-carboxylate
CID 19027153
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58769498
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
[3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
CID 58795320
[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
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-benzoyloxy-1,1,3,3,3-pentafluoro-propane-1-sulfonate
CID 86664297
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339482

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 160848862) is 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is CC(C)c1cc(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1-c1ccc(COc2cccc(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(COc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1SCCc1ccccc1.
What is the InChIKey of 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The InChIKey is SIZPQLKUGSVLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F3O6S.C35H29F3O5S.C31H30O5S2.C29H28O4S2/c1-24(2)33-19-27(23-47(43,44)32-17-15-30(16-18-32)46-29-8-4-3-5-9-29)35(36(41)42)21-34(33)26-13-11-25(12-14-26)22-45-31-10-6-7-28(20-31)37(38,39)40;1-22(2)31-17-27(21-44(41,42)30-15-14-24-6-3-4-7-26(24)16-30)33(34(39)40)19-32(31)25-12-10-23(11-13-25)20-43-29-9-5-8-28(18-29)35(36,37)38;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;1-20(2)26-17-24(19-35(32,33)25-13-12-22-10-6-7-11-23(22)16-25)27(29(30)31)18-28(26)34-15-14-21-8-4-3-5-9-21/h3-21,24H,22-23H2,1-2H3,(H,41,42);3-19,22H,20-21H2,1-2H3,(H,39,40);3-16,19-20,22H,17-18,21H2,1-2H3,(H,32,33);3-13,16-18,20H,14-15,19H2,1-2H3,(H,30,31).
What are the key properties of 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 2330.77 g/mol, XLogP of 33.02, 40 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]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-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 160848862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).