bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate

C144H158F12N2O34S13 — CID 159076936

About bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate

bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate (PubChem CID 159076936) has the molecular formula C144H158F12N2O34S13 and a molecular weight of 3105.67 g/mol. Its IUPAC name is bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate.

Molecular Properties

• Compound Name: bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate
• PubChem CID: 159076936
• Molecular Formula: C144H158F12N2O34S13
• Molecular Weight: 3105.67 g/mol
• Exact Mass: 3102.69
• IUPAC Name: bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate
• SMILES: CC(C)(C(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[S+]1CCCC1.COCCOCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOCCOc1ccc([S+]2CCOCC2)c2ccccc12.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].O=C([O-])C1CCN(C(=O)C(F)(F)S(=O)(=O)[O-])CC1.O=C([O-])c1ccccc1OC(=O)C(F)(F)C(F)(F)S(=O)(=O)[O-].O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21
• InChI: InChI=1S/2C24H33OS.2C19H25O4S.2C18H13O2S2.C10H6F4O7S.C8H11F2NO6S.C4H4F6NO7S3/c2*1-23(2,26-9-3-4-10-26)22(25)20-5-7-21(8-6-20)24-14-17-11-18(15-24)13-19(12-17)16-24;2*1-20-8-9-21-10-11-23-18-6-7-19(24-14-12-22-13-15-24)17-5-3-2-4-16(17)18;2*19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;11-9(12,10(13,14)22(18,19)20)8(17)21-6-4-2-1-3-5(6)7(15)16;9-8(10,18(15,16)17)7(14)11-3-1-5(2-4-11)6(12)13;1-19(12,13)11-20(14,15)3(7,8)2(5,6)4(9,10)21(16,17)18/h2*5-8,17-19H,3-4,9-16H2,1-2H3;2*2-7H,8-15H2,1H3;2*1-13H;1-4H,(H,15,16)(H,18,19,20);5H,1-4H2,(H,12,13)(H,15,16,17);1H3,(H,16,17,18)/q6*+1;;;-1/p-5
• InChIKey: KAJFQWNAAISLAP-UHFFFAOYSA-I
• XLogP: 22.55
• TPSA: 557.11 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 40
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3105.67
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate?

The IUPAC name of bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate (CID 159076936) is bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate.

What is the SMILES notation for bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate?

The canonical SMILES for bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate is CC(C)(C(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[S+]1CCCC1.CC(C)(C(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)[S+]1CCCC1.COCCOCCOc1ccc([S+]2CCOCC2)c2ccccc12.COCCOCCOc1ccc([S+]2CCOCC2)c2ccccc12.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].O=C([O-])C1CCN(C(=O)C(F)(F)S(=O)(=O)[O-])CC1.O=C([O-])c1ccccc1OC(=O)C(F)(F)C(F)(F)S(=O)(=O)[O-].O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.O=S1(=O)c2ccccc2[S+](c2ccccc2)c2ccccc21.

What is the InChIKey of bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate?

The InChIKey is KAJFQWNAAISLAP-UHFFFAOYSA-I. The full InChI is InChI=1S/2C24H33OS.2C19H25O4S.2C18H13O2S2.C10H6F4O7S.C8H11F2NO6S.C4H4F6NO7S3/c2*1-23(2,26-9-3-4-10-26)22(25)20-5-7-21(8-6-20)24-14-17-11-18(15-24)13-19(12-17)16-24;2*1-20-8-9-21-10-11-23-18-6-7-19(24-14-12-22-13-15-24)17-5-3-2-4-16(17)18;2*19-22(20)17-12-6-4-10-15(17)21(14-8-2-1-3-9-14)16-11-5-7-13-18(16)22;11-9(12,10(13,14)22(18,19)20)8(17)21-6-4-2-1-3-5(6)7(15)16;9-8(10,18(15,16)17)7(14)11-3-1-5(2-4-11)6(12)13;1-19(12,13)11-20(14,15)3(7,8)2(5,6)4(9,10)21(16,17)18/h2*5-8,17-19H,3-4,9-16H2,1-2H3;2*2-7H,8-15H2,1H3;2*1-13H;1-4H,(H,15,16)(H,18,19,20);5H,1-4H2,(H,12,13)(H,15,16,17);1H3,(H,16,17,18)/q6*+1;;;-1/p-5.

What are the key properties of bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate?

bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate has a molecular weight of 3105.67 g/mol, XLogP of 22.55, 40 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[4-(1-adamantyl)phenyl]-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one);1-(2,2-difluoro-2-sulfonatoacetyl)piperidine-4-carboxylate;1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropane-1-sulfonate;bis(4-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]-1,4-oxathian-4-ium);bis(10-phenylthianthren-10-ium 5,5-dioxide);2-(2,2,3,3-tetrafluoro-3-sulfonatopropanoyl)oxybenzoate is sourced from PubChem (CID 159076936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).