1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium

C107H95F15O25S6 — CID 160796250

About 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium

1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium (PubChem CID 160796250) has the molecular formula C107H95F15O25S6 and a molecular weight of 2258.28 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium
• PubChem CID: 160796250
• Molecular Formula: C107H95F15O25S6
• Molecular Weight: 2258.28 g/mol
• Exact Mass: 2256.42
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium
• SMILES: C=C(C)C(=O)OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C19H15S.2C18H21F5O7S.2C18H13OS.C16H15F5O9S/c1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-9(2)12(24)30-16-6-10-3-11(7-16)5-15(4-10,8-16)14(25)29-13(17(19,20)21)18(22,23)31(26,27)28;1-8(2)13(24)30-16-5-9-3-10(6-16)12(11(4-9)7-16)14(25)29-15(17(19,20)21)18(22,23)31(26,27)28;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4(2)11(22)28-9-6-3-5-7(12(23)29-10(5)9)8(6)13(24)30-14(15(17,18)19)16(20,21)31(25,26)27/h1-13H,14H2;10-11,13H,1,3-8H2,2H3,(H,26,27,28);9-12,15H,1,3-7H2,2H3,(H,26,27,28);2*1-13H;5-10,14H,1,3H2,2H3,(H,25,26,27)/q+1;;;2*+1;/p-3
• InChIKey: SCMDKWRACZTIBM-UHFFFAOYSA-K
• XLogP: 21.33
• TPSA: 374.16 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.28
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium (CID 160796250) is 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium is C=C(C)C(=O)OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium?

The InChIKey is SCMDKWRACZTIBM-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H15S.2C18H21F5O7S.2C18H13OS.C16H15F5O9S/c1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;1-9(2)12(24)30-16-6-10-3-11(7-16)5-15(4-10,8-16)14(25)29-13(17(19,20)21)18(22,23)31(26,27)28;1-8(2)13(24)30-16-5-9-3-10(6-16)12(11(4-9)7-16)14(25)29-15(17(19,20)21)18(22,23)31(26,27)28;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4(2)11(22)28-9-6-3-5-7(12(23)29-10(5)9)8(6)13(24)30-14(15(17,18)19)16(20,21)31(25,26)27/h1-13H,14H2;10-11,13H,1,3-8H2,2H3,(H,26,27,28);9-12,15H,1,3-7H2,2H3,(H,26,27,28);2*1-13H;5-10,14H,1,3H2,2H3,(H,25,26,27)/q+1;;;2*+1;/p-3.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium?

1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium has a molecular weight of 2258.28 g/mol, XLogP of 21.33, 21 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium is sourced from PubChem (CID 160796250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).