[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate

C26H21F6O3S+ — CID 171589677

About [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate

[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate (PubChem CID 171589677) has the molecular formula C26H21F6O3S+ and a molecular weight of 527.51 g/mol. Its IUPAC name is [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate.

Molecular Properties

• Compound Name: [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate
• PubChem CID: 171589677
• Molecular Formula: C26H21F6O3S+
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.11
• IUPAC Name: [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate
• SMILES: CC(C)C(OC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H21F6O3S/c1-15(2)22(24(34,25(27,28)29)26(30,31)32)35-23(33)16-12-13-21-19(14-16)18-10-6-7-11-20(18)36(21)17-8-4-3-5-9-17/h3-15,22,34H,1-2H3/q+1
• InChIKey: PUPBJTSHHGQWFD-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate?

The IUPAC name of [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate (CID 171589677) is [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate.

What is the SMILES notation for [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate?

The canonical SMILES for [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate is CC(C)C(OC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate?

The InChIKey is PUPBJTSHHGQWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6O3S/c1-15(2)22(24(34,25(27,28)29)26(30,31)32)35-23(33)16-12-13-21-19(14-16)18-10-6-7-11-20(18)36(21)17-8-4-3-5-9-17/h3-15,22,34H,1-2H3/q+1.

What are the key properties of [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate?

[1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate has a molecular weight of 527.51 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1-trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5-phenyldibenzothiophen-5-ium-2-carboxylate is sourced from PubChem (CID 171589677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).