4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium)

C171H209F19N4O26S13+4 — CID 157072617

About 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium)

4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium) (PubChem CID 157072617) has the molecular formula C171H209F19N4O26S13+4 and a molecular weight of 3514.39 g/mol. Its IUPAC name is 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium)
• PubChem CID: 157072617
• Molecular Formula: C171H209F19N4O26S13+4
• Molecular Weight: 3514.39 g/mol
• Exact Mass: 3511.12
• IUPAC Name: 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium)
• SMILES: C=C/C(=C\C)[S+](/C(C=C)=C/C)c1ccccc1.C=C/C(=C\C)[S+](/C(C=C)=C/C)c1ccccc1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(OC(=O)c1ccccc1)C(C)(F)F.CCCNC(=O)C(F)(F)S(=O)(=O)[O-].O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(CCC1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)([N-]C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27OS.C20H29OS.2C18H15S.2C16H19S.C14H20F2O4S.C13H19F2NO4S.C11H12F2O2.C10H16F2O4S.C9H10F9N2O4S2.C5H9F2NO4S.O2S/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-5-14(6-2)17(15(7-3)8-4)16-12-10-9-11-13-16;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;14-13(15,21(18,19)20)11(17)16-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;11-10(12,17(14,15)16)9(13)7-6-8-4-2-1-3-5-8;10-6(11,7(12,13)25(21,22)19-9(16,17)18)8(14,15)26(23,24)20-4-2-1-3-5-20;1-2-3-8-4(9)5(6,7)13(10,11)12;1-3-2/h4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;2*1-15H;2*5-13H,1,3H2,2,4H3;9-11H,1-8H2,(H,18,19,20);8-10H,1-7H2,(H,16,17)(H,18,19,20);3-8H,1-2H3;8H,1-7H2,(H,14,15,16);1-5H2;2-3H2,1H3,(H,8,9)(H,10,11,12);/q6*+1;;;;;-1;;/p-1/b;;;;2*14-6+,15-8+
• InChIKey: ACPKPNRFZSOTJD-GTSSTZKLSA-M
• XLogP: 41.87
• TPSA: 485.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 51
• Heavy Atoms: 233
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3514.39
LogP ≤ 5	41.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium)?

The IUPAC name of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium) (CID 157072617) is 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium).

What is the SMILES notation for 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium)?

The canonical SMILES for 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium) is C=C/C(=C\C)[S+](/C(C=C)=C/C)c1ccccc1.C=C/C(=C\C)[S+](/C(C=C)=C/C)c1ccccc1.CC(C)(C(=O)c1ccc(C2CCCCC2)cc1)[S+]1CCCC1.CC(OC(=O)c1ccccc1)C(C)(F)F.CCCNC(=O)C(F)(F)S(=O)(=O)[O-].O=C(CCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=C(CCC1CCCCC1)C(F)(F)S(=O)(=O)O.O=C(NCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)O.O=S(=O)([N-]C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium)?

The InChIKey is ACPKPNRFZSOTJD-GTSSTZKLSA-M. The full InChI is InChI=1S/C21H27OS.C20H29OS.2C18H15S.2C16H19S.C14H20F2O4S.C13H19F2NO4S.C11H12F2O2.C10H16F2O4S.C9H10F9N2O4S2.C5H9F2NO4S.O2S/c1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-20(2,22-14-6-7-15-22)19(21)18-12-10-17(11-13-18)16-8-4-3-5-9-16;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-5-14(6-2)17(15(7-3)8-4)16-12-10-9-11-13-16;15-14(16,21(18,19)20)12(17)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13;14-13(15,21(18,19)20)11(17)16-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-8(11(2,12)13)15-10(14)9-6-4-3-5-7-9;11-10(12,17(14,15)16)9(13)7-6-8-4-2-1-3-5-8;10-6(11,7(12,13)25(21,22)19-9(16,17)18)8(14,15)26(23,24)20-4-2-1-3-5-20;1-2-3-8-4(9)5(6,7)13(10,11)12;1-3-2/h4-5,10-13,17H,1-3,6-9,14-16H2;10-13,16H,3-9,14-15H2,1-2H3;2*1-15H;2*5-13H,1,3H2,2,4H3;9-11H,1-8H2,(H,18,19,20);8-10H,1-7H2,(H,16,17)(H,18,19,20);3-8H,1-2H3;8H,1-7H2,(H,14,15,16);1-5H2;2-3H2,1H3,(H,8,9)(H,10,11,12);/q6*+1;;;;;-1;;/p-1/b;;;;2*14-6+,15-8+;;;;;;;.

What are the key properties of 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium)?

4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium) has a molecular weight of 3514.39 g/mol, XLogP of 41.87, 51 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-1,1-difluoro-2-oxobutane-1-sulfonic acid;2-(1-adamantylmethylamino)-1,1-difluoro-2-oxoethanesulfonic acid;bis(bis[(3E)-penta-1,3-dien-3-yl]-phenylsulfanium);4-cyclohexyl-1,1-difluoro-2-oxobutane-1-sulfonic acid;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-difluorobutan-2-yl benzoate;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide;sulfur dioxide;bis(triphenylsulfanium) is sourced from PubChem (CID 157072617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).