bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium

C91H101F24O24S3+ — CID 158051743

About bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium

bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium (PubChem CID 158051743) has the molecular formula C91H101F24O24S3+ and a molecular weight of 2130.94 g/mol. Its IUPAC name is bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium.

Molecular Properties

• Compound Name: bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium
• PubChem CID: 158051743
• Molecular Formula: C91H101F24O24S3+
• Molecular Weight: 2130.94 g/mol
• Exact Mass: 2129.55
• IUPAC Name: bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium
• SMILES: Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OCC(COC(F)(F)C(F)(F)S(=O)(=O)O)OC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.O=C(OCC(COC(F)(F)C(F)(F)S(=O)(=O)O)OC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2
• InChI: InChI=1S/2C35H40F12O12S.C21H21S/c2*36-28(37)13-55-32(56-14-29(28,38)39)19-1-17-2-20(32)8-26(5-17,7-19)24(48)53-11-23(12-54-34(44,45)35(46,47)60(50,51)52)59-25(49)27-6-18-3-21(9-27)33(22(4-18)10-27)57-15-30(40,41)31(42,43)16-58-33;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/h2*17-23H,1-16H2,(H,50,51,52);4-15H,1-3H3/q;;+1
• InChIKey: FJOIYYXCDRNJNO-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 306.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2130.94
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	2
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium?

The IUPAC name of bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium (CID 158051743) is bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium.

What is the SMILES notation for bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium?

The canonical SMILES for bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=C(OCC(COC(F)(F)C(F)(F)S(=O)(=O)O)OC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.O=C(OCC(COC(F)(F)C(F)(F)S(=O)(=O)O)OC(=O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.

What is the InChIKey of bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium?

The InChIKey is FJOIYYXCDRNJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H40F12O12S.C21H21S/c2*36-28(37)13-55-32(56-14-29(28,38)39)19-1-17-2-20(32)8-26(5-17,7-19)24(48)53-11-23(12-54-34(44,45)35(46,47)60(50,51)52)59-25(49)27-6-18-3-21(9-27)33(22(4-18)10-27)57-15-30(40,41)31(42,43)16-58-33;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/h2*17-23H,1-16H2,(H,50,51,52);4-15H,1-3H3/q;;+1.

What are the key properties of bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium?

bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium has a molecular weight of 2130.94 g/mol, XLogP of 18.13, 23 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2,3-bis[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxy]propoxy]-1,1,2,2-tetrafluoroethanesulfonic acid);tris(4-methylphenyl)sulfanium is sourced from PubChem (CID 158051743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).