sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene

C92H85F12NaO26S4 — CID 158241268

IUPACsodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene
SMILESCCOc1cc(CC(=O)O)cc(S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1.CCOc1cc(CC(=O)OC)cc(OS(=O)(=O)C(F)(F)F)c1.CCOc1cc(CC(=O)OC)cc(S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1.CCOc1cc(O)cc(CC(=O)OC)c1.COC(=O)Cc1cc(O)cc(O)c1.[Na+].[O-]OSc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H21F3O5S.C23H19F3O5S.C13H9F3O2S.C12H13F3O6S.C11H14O4.C9H10O4.Na/c1-3-32-20-11-16(13-23(28)31-2)12-22(15-20)33(29,30)21-6-4-5-18(14-21)17-7-9-19(10-8-17)24(25,26)27;1-2-31-19-10-15(12-22(27)28)11-21(14-19)32(29,30)20-5-3-4-17(13-20)16-6-8-18(9-7-16)23(24,25)26;14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)19-18-17;1-3-20-9-4-8(6-11(16)19-2)5-10(7-9)21-22(17,18)12(13,14)15;1-3-15-10-5-8(4-9(12)7-10)6-11(13)14-2;1-13-9(12)4-6-2-7(10)5-8(11)3-6;/h4-12,14-15H,3,13H2,1-2H3;3-11,13-14H,2,12H2,1H3,(H,27,28);1-8,17H;4-5,7H,3,6H2,1-2H3;4-5,7,12H,3,6H2,1-2H3;2-3,5,10-11H,4H2,1H3;/q;;;;;;+1/p-1
InChIKeyGFOKCTZCFAPBRQ-UHFFFAOYSA-M
MW1985.90 g/mol
LogP15.57
Rot. Bonds29

About sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene

sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 158241268) has the molecular formula C92H85F12NaO26S4 and a molecular weight of 1985.90 g/mol. Its IUPAC name is sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Namesodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene
PubChem CID158241268
Molecular FormulaC92H85F12NaO26S4
Molecular Weight1985.90 g/mol
Exact Mass1984.39
IUPAC Namesodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene
SMILESCCOc1cc(CC(=O)O)cc(S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1.CCOc1cc(CC(=O)OC)cc(OS(=O)(=O)C(F)(F)F)c1.CCOc1cc(CC(=O)OC)cc(S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1.CCOc1cc(O)cc(CC(=O)OC)c1.COC(=O)Cc1cc(O)cc(O)c1.[Na+].[O-]OSc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H21F3O5S.C23H19F3O5S.C13H9F3O2S.C12H13F3O6S.C11H14O4.C9H10O4.Na/c1-3-32-20-11-16(13-23(28)31-2)12-22(15-20)33(29,30)21-6-4-5-18(14-21)17-7-9-19(10-8-17)24(25,26)27;1-2-31-19-10-15(12-22(27)28)11-21(14-19)32(29,30)20-5-3-4-17(13-20)16-6-8-18(9-7-16)23(24,25)26;14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)19-18-17;1-3-20-9-4-8(6-11(16)19-2)5-10(7-9)21-22(17,18)12(13,14)15;1-3-15-10-5-8(4-9(12)7-10)6-11(13)14-2;1-13-9(12)4-6-2-7(10)5-8(11)3-6;/h4-12,14-15H,3,13H2,1-2H3;3-11,13-14H,2,12H2,1H3,(H,27,28);1-8,17H;4-5,7H,3,6H2,1-2H3;4-5,7,12H,3,6H2,1-2H3;2-3,5,10-11H,4H2,1H3;/q;;;;;;+1/p-1
InChIKeyGFOKCTZCFAPBRQ-UHFFFAOYSA-M
XLogP15.57
TPSA384.05 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001985.90
LogP ≤ 515.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-ethoxy-5-[3-[3-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820537
2-[3-[3-(3-chloro-4-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
CID 59803474
2-[3-ethoxy-5-[2-phenyl-6-(trifluoromethoxy)phenyl]sulfonylphenyl]acetic acid
CID 141170423
2-[3-[3-(2-fluorophenyl)phenyl]sulfonyl-5-methoxyphenyl]acetic acid
CID 59803433
methyl 2-[3-(4-fluorophenyl)sulfonyl-5-propoxyphenyl]acetate
CID 59820441
ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 24771790
2-[3-ethoxy-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]sulfonylphenyl]acetic acid
CID 59820503
2-[3-ethoxy-5-[4-(4-propoxyphenoxy)phenyl]sulfonylphenyl]acetic acid
CID 59820545
methyl 2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997161
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
2-[3-ethoxy-5-[3-[2-(trifluoromethyl)phenyl]phenoxy]phenyl]acetic acid
CID 59820289
2-[3-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]phenyl]acetic acid
CID 59219327

Frequently Asked Questions

What is the IUPAC name of sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene (CID 158241268) is sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene is CCOc1cc(CC(=O)O)cc(S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1.CCOc1cc(CC(=O)OC)cc(OS(=O)(=O)C(F)(F)F)c1.CCOc1cc(CC(=O)OC)cc(S(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)c1.CCOc1cc(O)cc(CC(=O)OC)c1.COC(=O)Cc1cc(O)cc(O)c1.[Na+].[O-]OSc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is GFOKCTZCFAPBRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21F3O5S.C23H19F3O5S.C13H9F3O2S.C12H13F3O6S.C11H14O4.C9H10O4.Na/c1-3-32-20-11-16(13-23(28)31-2)12-22(15-20)33(29,30)21-6-4-5-18(14-21)17-7-9-19(10-8-17)24(25,26)27;1-2-31-19-10-15(12-22(27)28)11-21(14-19)32(29,30)20-5-3-4-17(13-20)16-6-8-18(9-7-16)23(24,25)26;14-13(15,16)11-6-4-9(5-7-11)10-2-1-3-12(8-10)19-18-17;1-3-20-9-4-8(6-11(16)19-2)5-10(7-9)21-22(17,18)12(13,14)15;1-3-15-10-5-8(4-9(12)7-10)6-11(13)14-2;1-13-9(12)4-6-2-7(10)5-8(11)3-6;/h4-12,14-15H,3,13H2,1-2H3;3-11,13-14H,2,12H2,1H3,(H,27,28);1-8,17H;4-5,7H,3,6H2,1-2H3;4-5,7,12H,3,6H2,1-2H3;2-3,5,10-11H,4H2,1H3;/q;;;;;;+1/p-1.
What are the key properties of sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene?
sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 1985.90 g/mol, XLogP of 15.57, 29 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetic acid;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-(3-ethoxy-5-hydroxyphenyl)acetate;methyl 2-[3-ethoxy-5-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfonylphenyl]acetate;methyl 2-[3-ethoxy-5-(trifluoromethylsulfonyloxy)phenyl]acetate;1-oxidooxysulfanyl-3-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 158241268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).