2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid

C140H106F8O39S10 — CID 90903653

About 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid

2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid (PubChem CID 90903653) has the molecular formula C140H106F8O39S10 and a molecular weight of 2885.00 g/mol. Its IUPAC name is 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid
• PubChem CID: 90903653
• Molecular Formula: C140H106F8O39S10
• Molecular Weight: 2885.00 g/mol
• Exact Mass: 2882.34
• IUPAC Name: 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid
• SMILES: COc1c(-c2ccc(S(=O)(=O)O)cc2)cc(COc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)c(F)c3F)c(F)c2F)cc1-c1ccc(S(=O)(=O)O)cc1.COc1ccc(C(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)cc7)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(Oc6ccc(C(=O)c7ccc(C)cc7)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C49H42O13S3.C46H36O15S4.C45H28F8O11S3/c1-32-5-7-33(8-6-32)48(50)34-9-16-40(17-10-34)59-41-24-22-39(23-25-41)58-31-35-11-26-43(29-46(35)63-62-61-51)64(52,53)44-27-28-45(47(30-44)65(54,55)56)60-42-20-14-37(15-21-42)49(2,3)36-12-18-38(57-4)19-13-36;1-30-3-20-39(21-4-30)63(49,50)40-23-18-37(19-24-40)58-36-16-14-35(15-17-36)57-29-33-9-22-41(27-44(33)62-61-60-48)64(51,52)42-25-26-43(45(28-42)65(53,54)55)59-38-12-7-32(8-13-38)46(47)31-5-10-34(56-2)11-6-31;1-22-3-11-27(12-4-22)65(54,55)28-17-9-26(10-18-28)64-45-41(52)37(48)34(38(49)42(45)53)33-35(46)39(50)44(40(51)36(33)47)63-21-23-19-31(24-5-13-29(14-6-24)66(56,57)58)43(62-2)32(20-23)25-7-15-30(16-8-25)67(59,60)61/h5-30,51H,31H2,1-4H3,(H,54,55,56);3-28,48H,29H2,1-2H3,(H,53,54,55);3-20H,21H2,1-2H3,(H,56,57,58)(H,59,60,61)
• InChIKey: ILFVWNGMONLSQE-UHFFFAOYSA-N
• XLogP: 31.79
• TPSA: 567.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 49
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2885.00
LogP ≤ 5	31.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid?

The IUPAC name of 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid (CID 90903653) is 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid?

The canonical SMILES for 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid is COc1c(-c2ccc(S(=O)(=O)O)cc2)cc(COc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(S(=O)(=O)c5ccc(C)cc5)cc4)c(F)c3F)c(F)c2F)cc1-c1ccc(S(=O)(=O)O)cc1.COc1ccc(C(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(Oc6ccc(S(=O)(=O)c7ccc(C)cc7)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.COc1ccc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(Oc6ccc(C(=O)c7ccc(C)cc7)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid?

The InChIKey is ILFVWNGMONLSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42O13S3.C46H36O15S4.C45H28F8O11S3/c1-32-5-7-33(8-6-32)48(50)34-9-16-40(17-10-34)59-41-24-22-39(23-25-41)58-31-35-11-26-43(29-46(35)63-62-61-51)64(52,53)44-27-28-45(47(30-44)65(54,55)56)60-42-20-14-37(15-21-42)49(2,3)36-12-18-38(57-4)19-13-36;1-30-3-20-39(21-4-30)63(49,50)40-23-18-37(19-24-40)58-36-16-14-35(15-17-36)57-29-33-9-22-41(27-44(33)62-61-60-48)64(51,52)42-25-26-43(45(28-42)65(53,54)55)59-38-12-7-32(8-13-38)46(47)31-5-10-34(56-2)11-6-31;1-22-3-11-27(12-4-22)65(54,55)28-17-9-26(10-18-28)64-45-41(52)37(48)34(38(49)42(45)53)33-35(46)39(50)44(40(51)36(33)47)63-21-23-19-31(24-5-13-29(14-6-24)66(56,57)58)43(62-2)32(20-23)25-7-15-30(16-8-25)67(59,60)61/h5-30,51H,31H2,1-4H3,(H,54,55,56);3-28,48H,29H2,1-2H3,(H,53,54,55);3-20H,21H2,1-2H3,(H,56,57,58)(H,59,60,61).

What are the key properties of 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid?

2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid has a molecular weight of 2885.00 g/mol, XLogP of 31.79, 49 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methoxybenzoyl)phenoxy]-5-[4-[[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-5-[4-[[4-[4-(4-methylbenzoyl)phenoxy]phenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid;4-[2-methoxy-3-(4-sulfophenyl)-5-[[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]methyl]phenyl]benzenesulfonic acid is sourced from PubChem (CID 90903653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).