(4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)

C110H109F13O22S8 — CID 158341214

About (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)

(4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium) (PubChem CID 158341214) has the molecular formula C110H109F13O22S8 and a molecular weight of 2286.57 g/mol. Its IUPAC name is (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
• PubChem CID: 158341214
• Molecular Formula: C110H109F13O22S8
• Molecular Weight: 2286.57 g/mol
• Exact Mass: 2284.50
• IUPAC Name: (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
• SMILES: CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1c(F)c(F)c(OS(=O)(=O)[O-])c(F)c1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C18H13OS.3C18H15S.C11H15F5O7S.C10H10F4O4S.C9H16F2O5S.C8H14F2O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9(2,3)8(18)22-5-6(17)23-7(10(12,13)14)11(15,16)24(19,20)21;1-3-4(2)5-6(11)8(13)10(9(14)7(5)12)18-19(15,16)17;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h1-13H;3*1-15H;7H,4-5H2,1-3H3,(H,19,20,21);4H,3H2,1-2H3,(H,15,16,17);6H,5H2,1-4H3,(H,13,14,15);4-5H2,1-3H3,(H,12,13,14)/q4*+1;;;;/p-4
• InChIKey: GREKGHQSVWENND-UHFFFAOYSA-J
• XLogP: 26.00
• TPSA: 352.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.57
LogP ≤ 5	26.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)?

The IUPAC name of (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium) (CID 158341214) is (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium).

What is the SMILES notation for (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)?

The canonical SMILES for (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium) is CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC(C)c1c(F)c(F)c(OS(=O)(=O)[O-])c(F)c1F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)?

The InChIKey is GREKGHQSVWENND-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H13OS.3C18H15S.C11H15F5O7S.C10H10F4O4S.C9H16F2O5S.C8H14F2O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9(2,3)8(18)22-5-6(17)23-7(10(12,13)14)11(15,16)24(19,20)21;1-3-4(2)5-6(11)8(13)10(9(14)7(5)12)18-19(15,16)17;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h1-13H;3*1-15H;7H,4-5H2,1-3H3,(H,19,20,21);4H,3H2,1-2H3,(H,15,16,17);6H,5H2,1-4H3,(H,13,14,15);4-5H2,1-3H3,(H,12,13,14)/q4*+1;;;;/p-4.

What are the key properties of (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)?

(4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium) has a molecular weight of 2286.57 g/mol, XLogP of 26.00, 31 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butan-2-yl-2,3,5,6-tetrafluorophenyl) sulfate;2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium) is sourced from PubChem (CID 158341214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).