4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium)

C118H126F12O25S8 — CID 157361052

About 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium)

4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium) (PubChem CID 157361052) has the molecular formula C118H126F12O25S8 and a molecular weight of 2428.79 g/mol. Its IUPAC name is 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium)
• PubChem CID: 157361052
• Molecular Formula: C118H126F12O25S8
• Molecular Weight: 2428.79 g/mol
• Exact Mass: 2426.62
• IUPAC Name: 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium)
• SMILES: CC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.CC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H23OS.3C18H15S.C14H19F3O5S.2C13H17F3O7S.C6H9F3O5S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-11(14(16,17)23(19,20)21)7-22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;2*1-10(2)11(3)4-5-12(10,23-8(11)17)9(18)22-6-7(14)13(15,16)24(19,20)21;1-4(10)14-3-2-5(7)6(8,9)15(11,12)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;3*1-15H;8-11H,1-7H2,(H,19,20,21);2*7H,4-6H2,1-3H3,(H,19,20,21);5H,2-3H2,1H3,(H,11,12,13)/q4*+1;;;;/p-4
• InChIKey: BIQIOYVZNAHVCS-UHFFFAOYSA-J
• XLogP: 24.03
• TPSA: 395.83 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2428.79
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium)?

The IUPAC name of 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium) (CID 157361052) is 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium).

What is the SMILES notation for 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium)?

The canonical SMILES for 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium) is CC(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.CC12CCC(C(=O)OCC(F)C(F)(F)S(=O)(=O)[O-])(OC1=O)C2(C)C.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OCC(F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium)?

The InChIKey is BIQIOYVZNAHVCS-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H23OS.3C18H15S.C14H19F3O5S.2C13H17F3O7S.C6H9F3O5S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-11(14(16,17)23(19,20)21)7-22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;2*1-10(2)11(3)4-5-12(10,23-8(11)17)9(18)22-6-7(14)13(15,16)24(19,20)21;1-4(10)14-3-2-5(7)6(8,9)15(11,12)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;3*1-15H;8-11H,1-7H2,(H,19,20,21);2*7H,4-6H2,1-3H3,(H,19,20,21);5H,2-3H2,1H3,(H,11,12,13)/q4*+1;;;;/p-4.

What are the key properties of 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium)?

4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium) has a molecular weight of 2428.79 g/mol, XLogP of 24.03, 34 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyloxy-1,1,2-trifluorobutane-1-sulfonate;3-(adamantane-1-carbonyloxy)-1,1,2-trifluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;bis(1,1,2-trifluoro-3-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxypropane-1-sulfonate);tris(triphenylsulfanium) is sourced from PubChem (CID 157361052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).