3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid

C27H18O17S4 — CID 58711281

About 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid

3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 58711281) has the molecular formula C27H18O17S4 and a molecular weight of 742.69 g/mol. Its IUPAC name is 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 58711281
• Molecular Formula: C27H18O17S4
• Molecular Weight: 742.69 g/mol
• Exact Mass: 741.94
• IUPAC Name: 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: O=C(c1ccc(O)c(C(=O)c2cc(SOOO)cc(S(=O)(=O)O)c2)c1)c1ccc(O)c(C(=O)c2cc(SOOO)cc(S(=O)(=O)O)c2)c1
• InChI: InChI=1S/C27H18O17S4/c28-23-3-1-13(9-21(23)26(31)15-5-17(45-43-41-33)11-19(7-15)47(35,36)37)25(30)14-2-4-24(29)22(10-14)27(32)16-6-18(46-44-42-34)12-20(8-16)48(38,39)40/h1-12,28-29,33-34H,(H,35,36,37)(H,38,39,40)
• InChIKey: PXUOLOMTQHCCEQ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 277.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.69
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 58711281) is 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is O=C(c1ccc(O)c(C(=O)c2cc(SOOO)cc(S(=O)(=O)O)c2)c1)c1ccc(O)c(C(=O)c2cc(SOOO)cc(S(=O)(=O)O)c2)c1.

What is the InChIKey of 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is PXUOLOMTQHCCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O17S4/c28-23-3-1-13(9-21(23)26(31)15-5-17(45-43-41-33)11-19(7-15)47(35,36)37)25(30)14-2-4-24(29)22(10-14)27(32)16-6-18(46-44-42-34)12-20(8-16)48(38,39)40/h1-12,28-29,33-34H,(H,35,36,37)(H,38,39,40).

What are the key properties of 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?

3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 742.69 g/mol, XLogP of 4.14, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-5-[4-hydroxy-3-[3-sulfo-5-(trioxidanylsulfanyl)benzoyl]benzoyl]benzoyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 58711281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).