[6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate

C38H39F7O7S2 — CID 142711954

About [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate

[6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate (PubChem CID 142711954) has the molecular formula C38H39F7O7S2 and a molecular weight of 804.84 g/mol. Its IUPAC name is [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
• PubChem CID: 142711954
• Molecular Formula: C38H39F7O7S2
• Molecular Weight: 804.84 g/mol
• Exact Mass: 804.20
• IUPAC Name: [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate
• SMILES: O=C(CC(F)(F)F)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)C23CC4CC(CC(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C38H39F7O7S2/c39-36(40,17-7-8-18-50-34(47)35-22-26-19-27(23-35)21-28(20-26)24-35)38(44,45)54(48,49)52-53(30-9-3-1-4-10-30,31-11-5-2-6-12-31)32-15-13-29(14-16-32)51-33(46)25-37(41,42)43/h1-6,9-16,26-28H,7-8,17-25H2
• InChIKey: HBPPZQNMWNBRTI-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.84
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate?

The IUPAC name of [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate (CID 142711954) is [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate.

What is the SMILES notation for [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate?

The canonical SMILES for [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate is O=C(CC(F)(F)F)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)CCCCOC(=O)C23CC4CC(CC(C4)C2)C3)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate?

The InChIKey is HBPPZQNMWNBRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F7O7S2/c39-36(40,17-7-8-18-50-34(47)35-22-26-19-27(23-35)21-28(20-26)24-35)38(44,45)54(48,49)52-53(30-9-3-1-4-10-30,31-11-5-2-6-12-31)32-15-13-29(14-16-32)51-33(46)25-37(41,42)43/h1-6,9-16,26-28H,7-8,17-25H2.

What are the key properties of [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate?

[6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate has a molecular weight of 804.84 g/mol, XLogP of 10.25, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[diphenyl-[4-(3,3,3-trifluoropropanoyloxy)phenyl]-λ4-sulfanyl]oxysulfonyl-5,5,6,6-tetrafluorohexyl] adamantane-1-carboxylate is sourced from PubChem (CID 142711954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).