3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid

C24H18O14S5 — CID 89107671

About 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid

3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid (PubChem CID 89107671) has the molecular formula C24H18O14S5 and a molecular weight of 690.73 g/mol. Its IUPAC name is 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid
• PubChem CID: 89107671
• Molecular Formula: C24H18O14S5
• Molecular Weight: 690.73 g/mol
• Exact Mass: 689.93
• IUPAC Name: 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid
• SMILES: O=S(=O)(O)c1cccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccc(O)c(S(=O)(=O)c4cccc(S(=O)(=O)O)c4)c3)ccc2O)c1
• InChI: InChI=1S/C24H18O14S5/c25-21-9-7-17(13-23(21)40(29,30)15-3-1-5-19(11-15)42(33,34)35)39(27,28)18-8-10-22(26)24(14-18)41(31,32)16-4-2-6-20(12-16)43(36,37)38/h1-14,25-26H,(H,33,34,35)(H,36,37,38)
• InChIKey: XFEJFEQJNZUYIM-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 251.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.73
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
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 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid?

The IUPAC name of 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid (CID 89107671) is 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid.

What is the SMILES notation for 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid?

The canonical SMILES for 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid is O=S(=O)(O)c1cccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccc(O)c(S(=O)(=O)c4cccc(S(=O)(=O)O)c4)c3)ccc2O)c1.

What is the InChIKey of 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid?

The InChIKey is XFEJFEQJNZUYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O14S5/c25-21-9-7-17(13-23(21)40(29,30)15-3-1-5-19(11-15)42(33,34)35)39(27,28)18-8-10-22(26)24(14-18)41(31,32)16-4-2-6-20(12-16)43(36,37)38/h1-14,25-26H,(H,33,34,35)(H,36,37,38).

What are the key properties of 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid?

3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid has a molecular weight of 690.73 g/mol, XLogP of 2.09, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 89107671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).