bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium

C148H131F19O31S10 — CID 162127863

About bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium

bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium (PubChem CID 162127863) has the molecular formula C148H131F19O31S10 and a molecular weight of 3087.28 g/mol. Its IUPAC name is bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium.

Molecular Properties

• Compound Name: bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium
• PubChem CID: 162127863
• Molecular Formula: C148H131F19O31S10
• Molecular Weight: 3087.28 g/mol
• Exact Mass: 3084.56
• IUPAC Name: bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium
• SMILES: C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C19H15S.2C18H24F2O7S.2C18H13OS.2C18H13S.3C7H7F5O5S/c1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;2*1-10(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-11(3)18(19,20)28(23,24)25;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;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-13H,14H2;2*11-13H,1,4-9H2,2-3H3,(H,23,24,25);2*1-13H;2*1-13H;3*5H,1H2,2H3,(H,14,15,16)/q+1;;;4*+1;;;/p-5
• InChIKey: ZIGWUCHTLLFNNG-UHFFFAOYSA-I
• XLogP: 34.48
• TPSA: 488.56 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3087.28
LogP ≤ 5	34.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

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 bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium?

The IUPAC name of bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium (CID 162127863) is bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium.

What is the SMILES notation for bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium?

The canonical SMILES for bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium?

The InChIKey is ZIGWUCHTLLFNNG-UHFFFAOYSA-I. The full InChI is InChI=1S/C19H15S.2C18H24F2O7S.2C18H13OS.2C18H13S.3C7H7F5O5S/c1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;2*1-10(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-11(3)18(19,20)28(23,24)25;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;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;3*1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-13H,14H2;2*11-13H,1,4-9H2,2-3H3,(H,23,24,25);2*1-13H;2*1-13H;3*5H,1H2,2H3,(H,14,15,16)/q+1;;;4*+1;;;/p-5.

What are the key properties of bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium?

bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium has a molecular weight of 3087.28 g/mol, XLogP of 34.48, 29 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate);tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium is sourced from PubChem (CID 162127863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).