3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

C189H164Br3Cl4F5O45S8 — CID 160720976

About 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 160720976) has the molecular formula C189H164Br3Cl4F5O45S8 and a molecular weight of 3888.40 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
• PubChem CID: 160720976
• Molecular Formula: C189H164Br3Cl4F5O45S8
• Molecular Weight: 3888.40 g/mol
• Exact Mass: 3880.45
• IUPAC Name: 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
• SMILES: CCOC(=O)c1cc(CS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)ccc1O.CCOC(=O)c1cc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)cc(C(=O)OCC)c1.CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1C(=O)OCC.CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1C(=O)OCC.CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)cc1C(=O)OCC.CCOC(=O)c1ccc(O)c(CS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1.CCOC(=O)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1C(=O)OCC.O=C(O)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1O
• InChI: InChI=1S/2C25H22Cl2O6S.2C25H22F2O6S.C25H23FO6S.2C22H19BrO5S.C20H15BrO5S/c1-3-32-24(28)21-11-5-16(13-22(21)25(29)33-4-2)15-34(30,31)19-9-6-17(7-10-19)20-12-8-18(26)14-23(20)27;1-3-32-24(28)18-11-16(12-19(13-18)25(29)33-4-2)15-34(30,31)21-8-5-17(6-9-21)22-10-7-20(26)14-23(22)27;1-3-32-24(28)21-11-5-16(13-22(21)25(29)33-4-2)15-34(30,31)19-9-6-17(7-10-19)20-12-8-18(26)14-23(20)27;1-3-32-24(28)21-7-5-6-17(23(21)25(29)33-4-2)15-34(30,31)19-11-8-16(9-12-19)20-13-10-18(26)14-22(20)27;1-3-31-24(27)22-14-5-17(15-23(22)25(28)32-4-2)16-33(29,30)21-12-8-19(9-13-21)18-6-10-20(26)11-7-18;1-2-28-22(25)20-13-15(3-12-21(20)24)14-29(26,27)19-10-6-17(7-11-19)16-4-8-18(23)9-5-16;1-2-28-22(25)17-7-12-21(24)18(13-17)14-29(26,27)20-10-5-16(6-11-20)15-3-8-19(23)9-4-15;21-16-8-4-13(5-9-16)14-6-10-17(11-7-14)27(25,26)12-15-2-1-3-18(19(15)22)20(23)24/h4*5-14H,3-4,15H2,1-2H3;5-15H,3-4,16H2,1-2H3;2*3-13,24H,2,14H2,1H3;1-11,22H,12H2,(H,23,24)
• InChIKey: RTCDZCAGOZAMHB-UHFFFAOYSA-N
• XLogP: 41.15
• TPSA: 686.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 57
• Heavy Atoms: 254
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3888.40
LogP ≤ 5	41.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?

The IUPAC name of 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (CID 160720976) is 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.

What is the SMILES notation for 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?

The canonical SMILES for 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is CCOC(=O)c1cc(CS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)ccc1O.CCOC(=O)c1cc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)cc(C(=O)OCC)c1.CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1C(=O)OCC.CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1C(=O)OCC.CCOC(=O)c1ccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)cc1C(=O)OCC.CCOC(=O)c1ccc(O)c(CS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1.CCOC(=O)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1C(=O)OCC.O=C(O)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1O.

What is the InChIKey of 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?

The InChIKey is RTCDZCAGOZAMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H22Cl2O6S.2C25H22F2O6S.C25H23FO6S.2C22H19BrO5S.C20H15BrO5S/c1-3-32-24(28)21-11-5-16(13-22(21)25(29)33-4-2)15-34(30,31)19-9-6-17(7-10-19)20-12-8-18(26)14-23(20)27;1-3-32-24(28)18-11-16(12-19(13-18)25(29)33-4-2)15-34(30,31)21-8-5-17(6-9-21)22-10-7-20(26)14-23(22)27;1-3-32-24(28)21-11-5-16(13-22(21)25(29)33-4-2)15-34(30,31)19-9-6-17(7-10-19)20-12-8-18(26)14-23(20)27;1-3-32-24(28)21-7-5-6-17(23(21)25(29)33-4-2)15-34(30,31)19-11-8-16(9-12-19)20-13-10-18(26)14-22(20)27;1-3-31-24(27)22-14-5-17(15-23(22)25(28)32-4-2)16-33(29,30)21-12-8-19(9-13-21)18-6-10-20(26)11-7-18;1-2-28-22(25)20-13-15(3-12-21(20)24)14-29(26,27)19-10-6-17(7-11-19)16-4-8-18(23)9-5-16;1-2-28-22(25)17-7-12-21(24)18(13-17)14-29(26,27)20-10-5-16(6-11-20)15-3-8-19(23)9-4-15;21-16-8-4-13(5-9-16)14-6-10-17(11-7-14)27(25,26)12-15-2-1-3-18(19(15)22)20(23)24/h4*5-14H,3-4,15H2,1-2H3;5-15H,3-4,16H2,1-2H3;2*3-13,24H,2,14H2,1H3;1-11,22H,12H2,(H,23,24).

What are the key properties of 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?

3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 3888.40 g/mol, XLogP of 41.15, 57 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoic acid;diethyl 4-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 5-[[4-(2,4-dichlorophenyl)phenyl]sulfonylmethyl]benzene-1,3-dicarboxylate;diethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate;ethyl 3-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-4-hydroxybenzoate;ethyl 5-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 160720976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).