[5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)

C129H145F20O22S5+3 — CID 157447383

About [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)

[5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium) (PubChem CID 157447383) has the molecular formula C129H145F20O22S5+3 and a molecular weight of 2587.85 g/mol. Its IUPAC name is [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium).

Molecular Properties

• Compound Name: [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)
• PubChem CID: 157447383
• Molecular Formula: C129H145F20O22S5+3
• Molecular Weight: 2587.85 g/mol
• Exact Mass: 2585.85
• IUPAC Name: [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)
• SMILES: CC(F)(F)C(F)(F)CCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.O=C(OCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H40F4O6.2C21H21S.2C20H24F8O8S.C18H15S/c1-24(30,31)29(32,33)3-2-21(39-23(35)26-8-19-5-20(9-26)13-28(37,12-19)16-26)14-38-22(34)25-6-17-4-18(7-25)11-27(36,10-17)15-25;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;2*21-16(22)9-35-18(36-10-17(16,23)24)12-4-11-5-13(18)8-15(6-11,7-12)14(29)33-2-1-3-34-19(25,26)20(27,28)37(30,31)32;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h17-21,36-37H,2-16H2,1H3;2*4-15H,1-3H3;2*11-13H,1-10H2,(H,30,31,32);1-15H/q;2*+1;;;+1
• InChIKey: BSJQRACFNUFMMY-UHFFFAOYSA-N
• XLogP: 29.07
• TPSA: 309.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2587.85
LogP ≤ 5	29.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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

Frequently Asked Questions

What is the IUPAC name of [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)?

The IUPAC name of [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium) (CID 157447383) is [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium).

What is the SMILES notation for [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)?

The canonical SMILES for [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium) is CC(F)(F)C(F)(F)CCC(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)OC(=O)C12CC3CC(CC(O)(C3)C1)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.O=C(OCCCOC(F)(F)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)?

The InChIKey is BSJQRACFNUFMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F4O6.2C21H21S.2C20H24F8O8S.C18H15S/c1-24(30,31)29(32,33)3-2-21(39-23(35)26-8-19-5-20(9-26)13-28(37,12-19)16-26)14-38-22(34)25-6-17-4-18(7-25)11-27(36,10-17)15-25;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;2*21-16(22)9-35-18(36-10-17(16,23)24)12-4-11-5-13(18)8-15(6-11,7-12)14(29)33-2-1-3-34-19(25,26)20(27,28)37(30,31)32;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h17-21,36-37H,2-16H2,1H3;2*4-15H,1-3H3;2*11-13H,1-10H2,(H,30,31,32);1-15H/q;2*+1;;;+1.

What are the key properties of [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium)?

[5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium) has a molecular weight of 2587.85 g/mol, XLogP of 29.07, 34 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5,6,6-tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;bis(1,1,2,2-tetrafluoro-2-[3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxypropoxy]ethanesulfonic acid);triphenylsulfanium;bis(tris(4-methylphenyl)sulfanium) is sourced from PubChem (CID 157447383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).