6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium

C40H43F7O8S2 — CID 159049689

About 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium

6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium (PubChem CID 159049689) has the molecular formula C40H43F7O8S2 and a molecular weight of 848.90 g/mol. Its IUPAC name is 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium.

Molecular Properties

• Compound Name: 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
• PubChem CID: 159049689
• Molecular Formula: C40H43F7O8S2
• Molecular Weight: 848.90 g/mol
• Exact Mass: 848.23
• IUPAC Name: 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
• SMILES: CCOC(=O)C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H29F7O8S.C18H15S/c1-2-35-17(31)20(21(25,26)27,36-6-4-3-5-19(23,24)22(28,29)38(32,33)34)37-16(30)18-10-13-7-14(11-18)9-15(8-13)12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-15H,2-12H2,1H3,(H,32,33,34);1-15H/q;+1/p-1
• InChIKey: JXCLVKIDVKPQAY-UHFFFAOYSA-M
• XLogP: 9.31
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.90
LogP ≤ 5	9.31
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': 'het-C-het_not_in_ring', '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 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?

The IUPAC name of 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium (CID 159049689) is 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium.

What is the SMILES notation for 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?

The canonical SMILES for 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium is CCOC(=O)C(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?

The InChIKey is JXCLVKIDVKPQAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29F7O8S.C18H15S/c1-2-35-17(31)20(21(25,26)27,36-6-4-3-5-19(23,24)22(28,29)38(32,33)34)37-16(30)18-10-13-7-14(11-18)9-15(8-13)12-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h13-15H,2-12H2,1H3,(H,32,33,34);1-15H/q;+1/p-1.

What are the key properties of 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium?

6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium has a molecular weight of 848.90 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 159049689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).