2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium

C112H149CeF8O16S3+2 — CID 160636582

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium (PubChem CID 160636582) has the molecular formula C112H149CeF8O16S3+2 and a molecular weight of 2139.71 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium
• PubChem CID: 160636582
• Molecular Formula: C112H149CeF8O16S3+2
• Molecular Weight: 2139.71 g/mol
• Exact Mass: 2137.89
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium
• SMILES: CCC(C)c1ccc(C(OO)C(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCC(CC(C)c1ccc(C(OO)C(C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.[Ce+3].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C27H40O3.C18H15S.C15H24O2.C14H17F5O5S.C14H19F3O5S.C14H22O.C10H14.Ce/c1-9-20(22-14-16-24(17-15-22)29-27(6,7)8)18-19(2)21-10-12-23(13-11-21)25(30-28)26(3,4)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-11(2)12-7-9-13(10-8-12)14(17-16)15(3,4)5;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-3-9(2)10-7-5-4-6-8-10;/h10-17,19-20,25,28H,9,18H2,1-8H3;1-15H;7-11,14,16H,6H2,1-5H3;7-10H,1-6H2,(H,21,22,23);8-11H,1-7H2,(H,19,20,21);7-11H,6H2,1-5H3;4-9H,3H2,1-2H3;/q;+1;;;;;;+3/p-2
• InChIKey: RIPPBGQOTIAQMW-UHFFFAOYSA-L
• XLogP: 30.30
• TPSA: 244.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2139.71
LogP ≤ 5	30.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium (CID 160636582) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium is CCC(C)c1ccc(C(OO)C(C)(C)C)cc1.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCC(CC(C)c1ccc(C(OO)C(C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C12CC3CC(CC(C3)C1)C2.[Ce+3].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium?

The InChIKey is RIPPBGQOTIAQMW-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H40O3.C18H15S.C15H24O2.C14H17F5O5S.C14H19F3O5S.C14H22O.C10H14.Ce/c1-9-20(22-14-16-24(17-15-22)29-27(6,7)8)18-19(2)21-10-12-23(13-11-21)25(30-28)26(3,4)5;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-11(2)12-7-9-13(10-8-12)14(17-16)15(3,4)5;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;15-14(16,17)11(7-23(19,20)21)22-12(18)13-4-8-1-9(5-13)3-10(2-8)6-13;1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;1-3-9(2)10-7-5-4-6-8-10;/h10-17,19-20,25,28H,9,18H2,1-8H3;1-15H;7-11,14,16H,6H2,1-5H3;7-10H,1-6H2,(H,21,22,23);8-11H,1-7H2,(H,19,20,21);7-11H,6H2,1-5H3;4-9H,3H2,1-2H3;/q;+1;;;;;;+3/p-2.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium?

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium has a molecular weight of 2139.71 g/mol, XLogP of 30.30, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(adamantane-1-carbonyloxy)-3,3,3-trifluoropropane-1-sulfonate;butan-2-ylbenzene;1-butan-2-yl-4-(1-hydroperoxy-2,2-dimethylpropyl)benzene;1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;cerium(3+);1-[1-ethyl-3-[4-(1-hydroperoxy-2,2-dimethylpropyl)phenyl]butyl]-4-[(2-methylpropan-2-yl)oxy]benzene;triphenylsulfanium is sourced from PubChem (CID 160636582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).