bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

C29H32F6O6S2 — CID 160599604

About bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate

bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (PubChem CID 160599604) has the molecular formula C29H32F6O6S2 and a molecular weight of 654.69 g/mol. Its IUPAC name is bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.

Molecular Properties

• Compound Name: bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
• PubChem CID: 160599604
• Molecular Formula: C29H32F6O6S2
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.15
• IUPAC Name: bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate
• SMILES: CCCCOc1ccc([S+](c2ccc(F)cc2)c2ccc(OCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F
• InChI: InChI=1S/C26H30FO2S.C3H3F5O4S/c1-3-5-19-28-22-9-15-25(16-10-22)30(24-13-7-21(27)8-14-24)26-17-11-23(12-18-26)29-20-6-4-2;4-2(5,6)1(9)3(7,8)13(10,11)12/h7-18H,3-6,19-20H2,1-2H3;1,9H,(H,10,11,12)/q+1;/p-1
• InChIKey: RECCUVQGQXPXAK-UHFFFAOYSA-M
• XLogP: 7.33
• TPSA: 95.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?

The IUPAC name of bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate (CID 160599604) is bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate.

What is the SMILES notation for bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?

The canonical SMILES for bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is CCCCOc1ccc([S+](c2ccc(F)cc2)c2ccc(OCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)C(O)C(F)(F)F.

What is the InChIKey of bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?

The InChIKey is RECCUVQGQXPXAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30FO2S.C3H3F5O4S/c1-3-5-19-28-22-9-15-25(16-10-22)30(24-13-7-21(27)8-14-24)26-17-11-23(12-18-26)29-20-6-4-2;4-2(5,6)1(9)3(7,8)13(10,11)12/h7-18H,3-6,19-20H2,1-2H3;1,9H,(H,10,11,12)/q+1;/p-1.

What are the key properties of bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate?

bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate has a molecular weight of 654.69 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butoxyphenyl)-(4-fluorophenyl)sulfanium;1,1,3,3,3-pentafluoro-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 160599604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).