1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)

C112H94F6O13S6 — CID 161337307

About 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)

1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium) (PubChem CID 161337307) has the molecular formula C112H94F6O13S6 and a molecular weight of 1954.36 g/mol. Its IUPAC name is 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)
• PubChem CID: 161337307
• Molecular Formula: C112H94F6O13S6
• Molecular Weight: 1954.36 g/mol
• Exact Mass: 1952.49
• IUPAC Name: 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)
• SMILES: O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H20F2O5S.C19H16F2O5S.C18H16F2O3S.3C18H15S/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;20-19(21,27(23,24)25)10-26-18(22)16-9-15-11-5-1-3-7-13(11)17(16)14-8-4-2-6-12(14)15;19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,15-17H,9-10H2,(H,23,24,25);1-8,11,16-17H,9-10H2,(H,21,22,23);3*1-15H/q;;;3*+1/p-3
• InChIKey: VMEZCMVMBIJKEW-UHFFFAOYSA-K
• XLogP: 24.87
• TPSA: 224.20 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.36
LogP ≤ 5	24.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)?

The IUPAC name of 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium) (CID 161337307) is 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium).

What is the SMILES notation for 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)?

The canonical SMILES for 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium) is O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)?

The InChIKey is VMEZCMVMBIJKEW-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H20F2O5S.C19H16F2O5S.C18H16F2O3S.3C18H15S/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;20-19(21,27(23,24)25)10-26-18(22)16-9-15-11-5-1-3-7-13(11)17(16)14-8-4-2-6-12(14)15;19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,15-17H,9-10H2,(H,23,24,25);1-8,11,16-17H,9-10H2,(H,21,22,23);3*1-15H/q;;;3*+1/p-3.

What are the key properties of 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium)?

1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium) has a molecular weight of 1954.36 g/mol, XLogP of 24.87, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;1,1-difluoro-2-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)ethanesulfonate;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 161337307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).