2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid

C108H78O22S2 — CID 58030623

About 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid

2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid (PubChem CID 58030623) has the molecular formula C108H78O22S2 and a molecular weight of 1791.92 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid
• PubChem CID: 58030623
• Molecular Formula: C108H78O22S2
• Molecular Weight: 1791.92 g/mol
• Exact Mass: 1790.44
• IUPAC Name: 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid
• SMILES: COc1ccc(C(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(C8(c9ccc(Oc%10ccc(C(=O)c%11ccc(Oc%12ccc(-c%13ccc(Oc%14ccc(C(=O)c%15ccc(Oc%16ccc(C%17(c%18ccc(C)cc%18)OCCO%17)cc%16)cc%15)cc%14S(=O)(=O)O)cc%13)cc%12)cc%11)cc%10)cc9)OCCO8)cc7)cc6)cc5S(=O)(=O)O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C108H78O22S2/c1-69-3-27-82(28-4-69)107(120-63-64-121-107)83-29-55-94(56-30-83)127-92-51-21-78(22-52-92)105(111)80-25-61-99(101(67-80)131(113,114)115)130-98-43-11-73(12-44-98)71-7-39-88(40-8-71)125-90-47-17-76(18-48-90)104(110)77-19-49-91(50-20-77)126-95-57-31-84(32-58-95)108(122-65-66-123-108)85-33-59-96(60-34-85)128-93-53-23-79(24-54-93)106(112)81-26-62-100(102(68-81)132(116,117)118)129-97-41-9-72(10-42-97)70-5-37-87(38-6-70)124-89-45-15-75(16-46-89)103(109)74-13-35-86(119-2)36-14-74/h3-62,67-68H,63-66H2,1-2H3,(H,113,114,115)(H,116,117,118)
• InChIKey: JQDNUYCPAASSSI-UHFFFAOYSA-N
• XLogP: 23.80
• TPSA: 287.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.92
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid?

The IUPAC name of 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid (CID 58030623) is 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid.

What is the SMILES notation for 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid?

The canonical SMILES for 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid is COc1ccc(C(=O)c2ccc(Oc3ccc(-c4ccc(Oc5ccc(C(=O)c6ccc(Oc7ccc(C8(c9ccc(Oc%10ccc(C(=O)c%11ccc(Oc%12ccc(-c%13ccc(Oc%14ccc(C(=O)c%15ccc(Oc%16ccc(C%17(c%18ccc(C)cc%18)OCCO%17)cc%16)cc%15)cc%14S(=O)(=O)O)cc%13)cc%12)cc%11)cc%10)cc9)OCCO8)cc7)cc6)cc5S(=O)(=O)O)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid?

The InChIKey is JQDNUYCPAASSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H78O22S2/c1-69-3-27-82(28-4-69)107(120-63-64-121-107)83-29-55-94(56-30-83)127-92-51-21-78(22-52-92)105(111)80-25-61-99(101(67-80)131(113,114)115)130-98-43-11-73(12-44-98)71-7-39-88(40-8-71)125-90-47-17-76(18-48-90)104(110)77-19-49-91(50-20-77)126-95-57-31-84(32-58-95)108(122-65-66-123-108)85-33-59-96(60-34-85)128-93-53-23-79(24-54-93)106(112)81-26-62-100(102(68-81)132(116,117)118)129-97-41-9-72(10-42-97)70-5-37-87(38-6-70)124-89-45-15-75(16-46-89)103(109)74-13-35-86(119-2)36-14-74/h3-62,67-68H,63-66H2,1-2H3,(H,113,114,115)(H,116,117,118).

What are the key properties of 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid?

2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid has a molecular weight of 1791.92 g/mol, XLogP of 23.80, 31 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-[4-[2-[4-[4-[4-[4-[4-[4-(4-methoxybenzoyl)phenoxy]phenyl]phenoxy]-3-sulfobenzoyl]phenoxy]phenyl]-1,3-dioxolan-2-yl]phenoxy]benzoyl]phenoxy]phenyl]phenoxy]-5-[4-[4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]phenoxy]benzoyl]benzenesulfonic acid is sourced from PubChem (CID 58030623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).