5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid

C21H14F12O5S — CID 58435905

About 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid

5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid (PubChem CID 58435905) has the molecular formula C21H14F12O5S and a molecular weight of 606.38 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
• PubChem CID: 58435905
• Molecular Formula: C21H14F12O5S
• Molecular Weight: 606.38 g/mol
• Exact Mass: 606.04
• IUPAC Name: 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
• SMILES: COc1ccc(C(c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)cc2)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)O
• InChI: InChI=1S/C21H14F12O5S/c1-15(22)17(23,24)18(25,26)19(15,27)38-12-6-3-10(4-7-12)16(20(28,29)30,21(31,32)33)11-5-8-13(37-2)14(9-11)39(34,35)36/h3-9H,1-2H3,(H,34,35,36)
• InChIKey: PTNUCIFNPCUYMI-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.38
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'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-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?

The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid (CID 58435905) is 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid.

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

The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid is COc1ccc(C(c2ccc(OC3(F)C(C)(F)C(F)(F)C3(F)F)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-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid?

The InChIKey is PTNUCIFNPCUYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F12O5S/c1-15(22)17(23,24)18(25,26)19(15,27)38-12-6-3-10(4-7-12)16(20(28,29)30,21(31,32)33)11-5-8-13(37-2)14(9-11)39(34,35)36/h3-9H,1-2H3,(H,34,35,36).

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

5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid has a molecular weight of 606.38 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,1,1,3,3,3-hexafluoro-2-[4-(1,2,2,3,3,4-hexafluoro-4-methylcyclobutyl)oxyphenyl]propan-2-yl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 58435905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).