2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C24H18F6O7S — CID 155323482

About 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 155323482) has the molecular formula C24H18F6O7S and a molecular weight of 564.46 g/mol. Its IUPAC name is 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 155323482
• Molecular Formula: C24H18F6O7S
• Molecular Weight: 564.46 g/mol
• Exact Mass: 564.07
• IUPAC Name: 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1
• InChI: InChI=1S/C24H18F6O7S/c25-23(26,27)22(24(28,29)30,13-38(34,35)36)37-21(33)19-4-2-1-3-18(19)20(14-5-9-16(31)10-6-14)15-7-11-17(32)12-8-15/h1-12,20,31-32H,13H2,(H,34,35,36)
• InChIKey: ZDUPYOYHNHBYEW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.46
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 155323482) is 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1.

What is the InChIKey of 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is ZDUPYOYHNHBYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6O7S/c25-23(26,27)22(24(28,29)30,13-38(34,35)36)37-21(33)19-4-2-1-3-18(19)20(14-5-9-16(31)10-6-14)15-7-11-17(32)12-8-15/h1-12,20,31-32H,13H2,(H,34,35,36).

What are the key properties of 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 564.46 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(4-hydroxyphenyl)methyl]benzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 155323482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).