5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid

C29H22F6O7S2 — CID 58214163

About 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid

5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid (PubChem CID 58214163) has the molecular formula C29H22F6O7S2 and a molecular weight of 660.61 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
• PubChem CID: 58214163
• Molecular Formula: C29H22F6O7S2
• Molecular Weight: 660.61 g/mol
• Exact Mass: 660.07
• IUPAC Name: 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
• SMILES: COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
• InChI: InChI=1S/C29H22F6O7S2/c1-18-3-12-23(13-4-18)43(36,37)24-14-10-22(11-15-24)42-21-8-5-19(6-9-21)27(28(30,31)32,29(33,34)35)20-7-16-25(41-2)26(17-20)44(38,39)40/h3-17H,1-2H3,(H,38,39,40)
• InChIKey: ASXKOIJNYMKCCG-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.61
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?

The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid (CID 58214163) is 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid.

What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?

The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid is COc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O.

What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?

The InChIKey is ASXKOIJNYMKCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O7S2/c1-18-3-12-23(13-4-18)43(36,37)24-14-10-22(11-15-24)42-21-8-5-19(6-9-21)27(28(30,31)32,29(33,34)35)20-7-16-25(41-2)26(17-20)44(38,39)40/h3-17H,1-2H3,(H,38,39,40).

What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?

5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid has a molecular weight of 660.61 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 58214163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).