2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid

C61H46NO14S4+ — CID 58599603

About 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid

2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid (PubChem CID 58599603) has the molecular formula C61H46NO14S4+ and a molecular weight of 1145.30 g/mol. Its IUPAC name is 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
• PubChem CID: 58599603
• Molecular Formula: C61H46NO14S4+
• Molecular Weight: 1145.30 g/mol
• Exact Mass: 1144.18
• IUPAC Name: 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid
• SMILES: COc1ccc(-c2cccc(-c3ccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6ccc(-c7cccc(-c8ccc(Oc9ccc(S(=O)(=O)c%10ccc(C)cc%10)cc9)cc8)[nH+]7)cc6)c(S(=O)(=O)O)c5)cc4S(=O)(=O)O)cc3)c2)cc1
• InChI: InChI=1S/C61H45NO14S4/c1-40-9-29-52(30-10-40)77(63,64)53-31-27-49(28-32-53)74-48-23-15-43(16-24-48)56-7-4-8-57(62-56)44-17-25-51(26-18-44)76-59-36-34-55(39-61(59)80(70,71)72)78(65,66)54-33-35-58(60(38-54)79(67,68)69)75-50-21-13-42(14-22-50)46-6-3-5-45(37-46)41-11-19-47(73-2)20-12-41/h3-39H,1-2H3,(H,67,68,69)(H,70,71,72)/p+1
• InChIKey: TYMAQVJJEABRCB-UHFFFAOYSA-O
• XLogP: 13.02
• TPSA: 228.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.30
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?

The IUPAC name of 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid (CID 58599603) is 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid.

What is the SMILES notation for 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?

The canonical SMILES for 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid is COc1ccc(-c2cccc(-c3ccc(Oc4ccc(S(=O)(=O)c5ccc(Oc6ccc(-c7cccc(-c8ccc(Oc9ccc(S(=O)(=O)c%10ccc(C)cc%10)cc9)cc8)[nH+]7)cc6)c(S(=O)(=O)O)c5)cc4S(=O)(=O)O)cc3)c2)cc1.

What is the InChIKey of 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?

The InChIKey is TYMAQVJJEABRCB-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H45NO14S4/c1-40-9-29-52(30-10-40)77(63,64)53-31-27-49(28-32-53)74-48-23-15-43(16-24-48)56-7-4-8-57(62-56)44-17-25-51(26-18-44)76-59-36-34-55(39-61(59)80(70,71)72)78(65,66)54-33-35-58(60(38-54)79(67,68)69)75-50-21-13-42(14-22-50)46-6-3-5-45(37-46)41-11-19-47(73-2)20-12-41/h3-39H,1-2H3,(H,67,68,69)(H,70,71,72)/p+1.

What are the key properties of 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid?

2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid has a molecular weight of 1145.30 g/mol, XLogP of 13.02, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(4-methoxyphenyl)phenyl]phenoxy]-5-[4-[4-[6-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]pyridin-1-ium-2-yl]phenoxy]-3-sulfophenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58599603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).