methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid

C137H119F3O18S5 — CID 159904161

IUPACmethane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
SMILESC.C.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1SCCc1ccccc1.O=C(O)c1cc(-c2ccc(COc3cccc4ccccc34)cc2)ccc1CS(=O)(=O)c1ccc2ccccc2c1.O=C(O)c1cc(-c2ccc(COc3cccc4ccccc34)cc2)ccc1CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C36H31F3O4S.2C35H26O5S.C29H28O4S2.2CH4/c1-23(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;2*36-35(37)33-21-29(16-17-30(33)23-41(38,39)31-19-18-25-6-1-2-8-28(25)20-31)26-14-12-24(13-15-26)22-40-34-11-5-9-27-7-3-4-10-32(27)34;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;;/h3-9,12-21,23H,10-11,22H2,1-2H3,(H,40,41);2*1-21H,22-23H2,(H,36,37);3-13,16-18,20H,14-15,19H2,1-2H3,(H,30,31);2*1H4
InChIKeyNWIQWGQAFAGIMT-UHFFFAOYSA-N
MW2270.77 g/mol
LogP33.17
Rot. Bonds34

About methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid

methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid (PubChem CID 159904161) has the molecular formula C137H119F3O18S5 and a molecular weight of 2270.77 g/mol. Its IUPAC name is methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Namemethane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
PubChem CID159904161
Molecular FormulaC137H119F3O18S5
Molecular Weight2270.77 g/mol
Exact Mass2268.70
IUPAC Namemethane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid
SMILESC.C.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1SCCc1ccccc1.O=C(O)c1cc(-c2ccc(COc3cccc4ccccc34)cc2)ccc1CS(=O)(=O)c1ccc2ccccc2c1.O=C(O)c1cc(-c2ccc(COc3cccc4ccccc34)cc2)ccc1CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C36H31F3O4S.2C35H26O5S.C29H28O4S2.2CH4/c1-23(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;2*36-35(37)33-21-29(16-17-30(33)23-41(38,39)31-19-18-25-6-1-2-8-28(25)20-31)26-14-12-24(13-15-26)22-40-34-11-5-9-27-7-3-4-10-32(27)34;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;;/h3-9,12-21,23H,10-11,22H2,1-2H3,(H,40,41);2*1-21H,22-23H2,(H,36,37);3-13,16-18,20H,14-15,19H2,1-2H3,(H,30,31);2*1H4
InChIKeyNWIQWGQAFAGIMT-UHFFFAOYSA-N
XLogP33.17
TPSA304.22 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002270.77
LogP ≤ 533.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid with MolForge

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Related Compounds

6-(4-Fluoro-2-phenylmethoxyphenyl)-9,10,10-trioxothioxanthene-1-carboxylic acid
CID 42628139
7-[(2,6-Dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
CID 42630803
Ro 46-8515
CID 160370
5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
[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-[3-[4-[8-[Dihydroxy-oxo-(oxolan-3-ylmethyl)-lambda6-sulfanyl]-6-[2-(oxolan-3-yl)ethyl]naphthalen-2-yl]oxy-3-[2-(oxolan-3-yl)ethyl]benzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769571
[4-[3-[3-(3,3-Dimethylbutyl)-4-[6-(3,3-dimethylbutyl)-8-(2,2-dimethylpropyl-dihydroxy-oxo-lambda6-sulfanyl)naphthalen-2-yl]oxybenzoyl]-4-[4-(4-fluorobenzoyl)phenyl]phenyl]phenyl]-(4-fluorophenyl)methanone
CID 58769591
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
Triphenylsulfonium 1,1,3,3,3-pentafluoro-2-(6-methacryloyloxy-naphthalene-2-carbonyloxy)-propane-1-sulfonate
CID 86639516
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-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87452570

Frequently Asked Questions

What is the IUPAC name of methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
The IUPAC name of methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid (CID 159904161) is methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid.
What is the SMILES notation for methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
The canonical SMILES for methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid is C.C.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1-c1ccc(CCc2cccc(C(F)(F)F)c2)cc1.CC(C)c1cc(CS(=O)(=O)c2ccc3ccccc3c2)c(C(=O)O)cc1SCCc1ccccc1.O=C(O)c1cc(-c2ccc(COc3cccc4ccccc34)cc2)ccc1CS(=O)(=O)c1ccc2ccccc2c1.O=C(O)c1cc(-c2ccc(COc3cccc4ccccc34)cc2)ccc1CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
The InChIKey is NWIQWGQAFAGIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3O4S.2C35H26O5S.C29H28O4S2.2CH4/c1-23(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;2*36-35(37)33-21-29(16-17-30(33)23-41(38,39)31-19-18-25-6-1-2-8-28(25)20-31)26-14-12-24(13-15-26)22-40-34-11-5-9-27-7-3-4-10-32(27)34;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;;/h3-9,12-21,23H,10-11,22H2,1-2H3,(H,40,41);2*1-21H,22-23H2,(H,36,37);3-13,16-18,20H,14-15,19H2,1-2H3,(H,30,31);2*1H4.
What are the key properties of methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid?
methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid has a molecular weight of 2270.77 g/mol, XLogP of 33.17, 34 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(5-[4-(naphthalen-1-yloxymethyl)phenyl]-2-(naphthalen-2-ylsulfonylmethyl)benzoic acid);2-(naphthalen-2-ylsulfonylmethyl)-5-(2-phenylethylsulfanyl)-4-propan-2-ylbenzoic acid;2-(naphthalen-2-ylsulfonylmethyl)-4-propan-2-yl-5-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 159904161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).