2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid

C45H34O12S3 — CID 118441009

About 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid

2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid (PubChem CID 118441009) has the molecular formula C45H34O12S3 and a molecular weight of 862.96 g/mol. Its IUPAC name is 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid
• PubChem CID: 118441009
• Molecular Formula: C45H34O12S3
• Molecular Weight: 862.96 g/mol
• Exact Mass: 862.12
• IUPAC Name: 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid
• SMILES: COc1ccc(C(=O)c2ccc(Oc3c(-c4ccc(S(=O)(=O)O)cc4)c(-c4ccccc4)c(C)c(-c4ccccc4)c3-c3ccc(S(=O)(=O)O)cc3)cc2)cc1S(=O)(=O)O
• InChI: InChI=1S/C45H34O12S3/c1-28-40(29-9-5-3-6-10-29)42(31-15-22-36(23-16-31)58(47,48)49)45(43(41(28)30-11-7-4-8-12-30)32-17-24-37(25-18-32)59(50,51)52)57-35-20-13-33(14-21-35)44(46)34-19-26-38(56-2)39(27-34)60(53,54)55/h3-27H,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)
• InChIKey: ZUMHLCZUYLTJOV-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 198.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.96
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid?

The IUPAC name of 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid (CID 118441009) is 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid.

What is the SMILES notation for 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid?

The canonical SMILES for 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid is COc1ccc(C(=O)c2ccc(Oc3c(-c4ccc(S(=O)(=O)O)cc4)c(-c4ccccc4)c(C)c(-c4ccccc4)c3-c3ccc(S(=O)(=O)O)cc3)cc2)cc1S(=O)(=O)O.

What is the InChIKey of 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid?

The InChIKey is ZUMHLCZUYLTJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34O12S3/c1-28-40(29-9-5-3-6-10-29)42(31-15-22-36(23-16-31)58(47,48)49)45(43(41(28)30-11-7-4-8-12-30)32-17-24-37(25-18-32)59(50,51)52)57-35-20-13-33(14-21-35)44(46)34-19-26-38(56-2)39(27-34)60(53,54)55/h3-27H,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55).

What are the key properties of 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid?

2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid has a molecular weight of 862.96 g/mol, XLogP of 9.44, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[4-[4-methyl-3,5-diphenyl-2,6-bis(4-sulfophenyl)phenoxy]benzoyl]benzenesulfonic acid is sourced from PubChem (CID 118441009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).