4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)

C77H78F4O10S4 — CID 159296034

About 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)

4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium) (PubChem CID 159296034) has the molecular formula C77H78F4O10S4 and a molecular weight of 1367.72 g/mol. Its IUPAC name is 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)
• PubChem CID: 159296034
• Molecular Formula: C77H78F4O10S4
• Molecular Weight: 1367.72 g/mol
• Exact Mass: 1366.44
• IUPAC Name: 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)
• SMILES: CCC(C)c1ccc(OCCCCCCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H26F4O5S.C19H24O5S.2C18H15S/c1-3-14(2)15-8-10-16(11-9-15)30-12-6-4-5-7-13-31-21-17(23)19(25)22(32(27,28)29)20(26)18(21)24;1-3-15(2)16-5-7-17(8-6-16)23-13-4-14-24-18-9-11-19(12-10-18)25(20,21)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h8-11,14H,3-7,12-13H2,1-2H3,(H,27,28,29);5-12,15H,3-4,13-14H2,1-2H3,(H,20,21,22);2*1-15H/q;;2*+1/p-2
• InChIKey: LASRLQQBLNMJSX-UHFFFAOYSA-L
• XLogP: 19.19
• TPSA: 151.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1367.72
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)?

The IUPAC name of 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium) (CID 159296034) is 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium) is CCC(C)c1ccc(OCCCCCCOc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OCCCOc2ccc(S(=O)(=O)[O-])cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)?

The InChIKey is LASRLQQBLNMJSX-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H26F4O5S.C19H24O5S.2C18H15S/c1-3-14(2)15-8-10-16(11-9-15)30-12-6-4-5-7-13-31-21-17(23)19(25)22(32(27,28)29)20(26)18(21)24;1-3-15(2)16-5-7-17(8-6-16)23-13-4-14-24-18-9-11-19(12-10-18)25(20,21)22;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h8-11,14H,3-7,12-13H2,1-2H3,(H,27,28,29);5-12,15H,3-4,13-14H2,1-2H3,(H,20,21,22);2*1-15H/q;;2*+1/p-2.

What are the key properties of 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium)?

4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium) has a molecular weight of 1367.72 g/mol, XLogP of 19.19, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-butan-2-ylphenoxy)hexoxy]-2,3,5,6-tetrafluorobenzenesulfonate;4-[3-(4-butan-2-ylphenoxy)propoxy]benzenesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 159296034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).