[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate

C40H43F7O8S2 — CID 159293333

About [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate

[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate (PubChem CID 159293333) has the molecular formula C40H43F7O8S2 and a molecular weight of 848.90 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate.

Molecular Properties

• Compound Name: [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
• PubChem CID: 159293333
• Molecular Formula: C40H43F7O8S2
• Molecular Weight: 848.90 g/mol
• Exact Mass: 848.23
• IUPAC Name: [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
• SMILES: C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.CC(=O)OC(C)(CC1CC2CCC1C2)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C18H13S.C13H19F3O2.C9H12F4O6S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-8(17)18-12(2,13(14,15)16)7-11-6-9-3-4-10(11)5-9;1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17/h1-13H;9-11H,3-7H2,1-2H3;1,3-5H2,2H3,(H,15,16,17)/q+1;;/p-1
• InChIKey: LAKCHVXVEFYOFC-UHFFFAOYSA-M
• XLogP: 10.32
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.90
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?

The IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate (CID 159293333) is [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate.

What is the SMILES notation for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?

The canonical SMILES for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate is C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.CC(=O)OC(C)(CC1CC2CCC1C2)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?

The InChIKey is LAKCHVXVEFYOFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C13H19F3O2.C9H12F4O6S/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-8(17)18-12(2,13(14,15)16)7-11-6-9-3-4-10(11)5-9;1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17/h1-13H;9-11H,3-7H2,1-2H3;1,3-5H2,2H3,(H,15,16,17)/q+1;;/p-1.

What are the key properties of [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?

[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate has a molecular weight of 848.90 g/mol, XLogP of 10.32, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate is sourced from PubChem (CID 159293333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).