2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)

C129H123F26NO12S8+4 — CID 158526046

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium) (PubChem CID 158526046) has the molecular formula C129H123F26NO12S8+4 and a molecular weight of 2629.88 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)
• PubChem CID: 158526046
• Molecular Formula: C129H123F26NO12S8+4
• Molecular Weight: 2629.88 g/mol
• Exact Mass: 2627.64
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)
• SMILES: CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H21O2S.C19H17S.3C18H15S.C13H19F6NO2S.C13H18F2O5S.C5H3F9.C4HF9O3S/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-2(6,7)3(8,9)4(10,11)5(12,13)14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-15H,1-3H3;2-15H,1H3;3*1-15H;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);1H3;(H,14,15,16)/q5*+1;;;;/p-1
• InChIKey: HMUIKAYXUQUWIK-UHFFFAOYSA-M
• XLogP: 35.91
• TPSA: 193.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2629.88
LogP ≤ 5	35.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium) (CID 158526046) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium) is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.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([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)?

The InChIKey is HMUIKAYXUQUWIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21O2S.C19H17S.3C18H15S.C13H19F6NO2S.C13H18F2O5S.C5H3F9.C4HF9O3S/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(14,15)12(16,17)13(18,19)23(21,22)20-7-6-9-4-2-3-5-10(9)8-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-2(6,7)3(8,9)4(10,11)5(12,13)14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-15H,1-3H3;2-15H,1H3;3*1-15H;9-10H,2-8H2,1H3;8-10H,1-7H2,(H,17,18,19);1H3;(H,14,15,16)/q5*+1;;;;/p-1.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium) has a molecular weight of 2629.88 g/mol, XLogP of 35.91, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4-methylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;1,1,1,2,2,3,3,4,4-nonafluoropentane;tris(triphenylsulfanium) is sourced from PubChem (CID 158526046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).