[4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium

C22H16F7O6S2+ — CID 154594391

About [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium

[4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium (PubChem CID 154594391) has the molecular formula C22H16F7O6S2+ and a molecular weight of 573.48 g/mol. Its IUPAC name is [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium.

Molecular Properties

• Compound Name: [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium
• PubChem CID: 154594391
• Molecular Formula: C22H16F7O6S2+
• Molecular Weight: 573.48 g/mol
• Exact Mass: 573.03
• IUPAC Name: [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium
• SMILES: O=S(=O)(O)C(F)(C(Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H15F7O6S2/c23-20(22(27,28)29,37(32,33)34)19(21(24,25)26)35-15-5-11-18(12-6-15)36(16-7-1-13(30)2-8-16)17-9-3-14(31)4-10-17/h1-12,19H,(H2-,30,31,32,33,34)/p+1
• InChIKey: KWADDGYQDUJLJE-UHFFFAOYSA-O
• XLogP: 5.62
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium?

The IUPAC name of [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium (CID 154594391) is [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium.

What is the SMILES notation for [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium?

The canonical SMILES for [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium is O=S(=O)(O)C(F)(C(Oc1ccc([S+](c2ccc(O)cc2)c2ccc(O)cc2)cc1)C(F)(F)F)C(F)(F)F.

What is the InChIKey of [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium?

The InChIKey is KWADDGYQDUJLJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H15F7O6S2/c23-20(22(27,28)29,37(32,33)34)19(21(24,25)26)35-15-5-11-18(12-6-15)36(16-7-1-13(30)2-8-16)17-9-3-14(31)4-10-17/h1-12,19H,(H2-,30,31,32,33,34)/p+1.

What are the key properties of [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium?

[4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium has a molecular weight of 573.48 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,1,1,3,4,4,4-heptafluoro-3-sulfobutan-2-yl)oxyphenyl]-bis(4-hydroxyphenyl)sulfanium is sourced from PubChem (CID 154594391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).