tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium

C151H171F17O29S9+4 — CID 161496551

About tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium

tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium (PubChem CID 161496551) has the molecular formula C151H171F17O29S9+4 and a molecular weight of 3061.57 g/mol. Its IUPAC name is tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium.

Molecular Properties

• Compound Name: tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium
• PubChem CID: 161496551
• Molecular Formula: C151H171F17O29S9+4
• Molecular Weight: 3061.57 g/mol
• Exact Mass: 3058.91
• IUPAC Name: tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium
• SMILES: CC(C)(C)C(C(=O)c1ccc2c(c1)OCCO2)[S+]1CCOCC1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)Cc1cc([S+]3CCOCC3)ccc1O2
• InChI: InChI=1S/C24H19OS.C18H25O4S.C18H15S.C17H17O2S.C17H21O2S.C14H20F2O2.3C13H18F2O5S.C4HF9O3S/c1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-18(2,3)17(23-10-8-20-9-11-23)16(19)13-4-5-14-15(12-13)22-7-6-21-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-16-13(3-1)11-14-12-15(5-6-17(14)19-16)20-9-7-18-8-10-20;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;3*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-19H;4-5,12,17H,6-11H2,1-3H3;1-15H;1-6,12H,7-11H2;2-3,6-9H,4-5,10-13H2,1H3;9-11H,2-8H2,1H3;3*8-10H,1-7H2,(H,17,18,19);(H,14,15,16)/q5*+1;;;;;/p-1
• InChIKey: WGGZYYQBKXSQQL-UHFFFAOYSA-M
• XLogP: 33.12
• TPSA: 416.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3061.57
LogP ≤ 5	33.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

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 tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium?

The IUPAC name of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium (CID 161496551) is tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium.

What is the SMILES notation for tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium?

The canonical SMILES for tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium is CC(C)(C)C(C(=O)c1ccc2c(c1)OCCO2)[S+]1CCOCC1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)Cc1cc([S+]3CCOCC3)ccc1O2.

What is the InChIKey of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium?

The InChIKey is WGGZYYQBKXSQQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19OS.C18H25O4S.C18H15S.C17H17O2S.C17H21O2S.C14H20F2O2.3C13H18F2O5S.C4HF9O3S/c1-4-10-20(11-5-1)25-21-16-18-24(19-17-21)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23;1-18(2,3)17(23-10-8-20-9-11-23)16(19)13-4-5-14-15(12-13)22-7-6-21-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-16-13(3-1)11-14-12-15(5-6-17(14)19-16)20-9-7-18-8-10-20;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;3*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-19H;4-5,12,17H,6-11H2,1-3H3;1-15H;1-6,12H,7-11H2;2-3,6-9H,4-5,10-13H2,1H3;9-11H,2-8H2,1H3;3*8-10H,1-7H2,(H,17,18,19);(H,14,15,16)/q5*+1;;;;;/p-1.

What are the key properties of tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium?

tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium has a molecular weight of 3061.57 g/mol, XLogP of 33.12, 35 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid);1-adamantylmethyl 2,2-difluoropropanoate;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;(4-phenoxyphenyl)-diphenylsulfanium;triphenylsulfanium;4-(9H-xanthen-2-yl)-1,4-oxathian-4-ium is sourced from PubChem (CID 161496551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).