2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)

C154H158F19NO21S11 — CID 163944004

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium) (PubChem CID 163944004) has the molecular formula C154H158F19NO21S11 and a molecular weight of 3072.64 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)
• PubChem CID: 163944004
• Molecular Formula: C154H158F19NO21S11
• Molecular Weight: 3072.64 g/mol
• Exact Mass: 3069.80
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)
• SMILES: Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H36O3S.2C19H17S.3C18H15S.2C13H18F2O5S.C8H11F6NO5S2.C4HF9O3S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*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;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;3*1-15H;2*8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20);(H,14,15,16)/q;5*+1;;;;/p-5
• InChIKey: RTMISHQROVZNPC-UHFFFAOYSA-I
• XLogP: 38.30
• TPSA: 375.98 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3072.64
LogP ≤ 5	38.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium) (CID 163944004) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium) is Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(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.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.O=S(=O)([O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.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;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)?

The InChIKey is RTMISHQROVZNPC-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H36O3S.2C19H17S.3C18H15S.2C13H18F2O5S.C8H11F6NO5S2.C4HF9O3S/c25-28(26,27)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*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;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h16-20H,1-15H2,(H,25,26,27);2*2-15H,1H3;3*1-15H;2*8-10H,1-7H2,(H,17,18,19);1-5H2,(H,18,19,20);(H,14,15,16)/q;5*+1;;;;/p-5.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium) has a molecular weight of 3072.64 g/mol, XLogP of 38.30, 35 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;bis((4-methylphenyl)-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 163944004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).