[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate

C36H37F5O7S2 — CID 123461557

About [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate

[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate (PubChem CID 123461557) has the molecular formula C36H37F5O7S2 and a molecular weight of 740.81 g/mol. Its IUPAC name is [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate.

Molecular Properties

• Compound Name: [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate
• PubChem CID: 123461557
• Molecular Formula: C36H37F5O7S2
• Molecular Weight: 740.81 g/mol
• Exact Mass: 740.19
• IUPAC Name: [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate
• SMILES: C=C(C)C(=O)OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1)C(C3)C2
• InChI: InChI=1S/C36H37F5O7S2/c1-23(2)31(42)48-34-20-24-18-25(21-34)30(26(19-24)22-34)32(43)47-33(35(37,38)39)36(40,41)50(44,45,46)49(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-17,24-26,30,33H,1,18-22H2,2H3,(H2,44,45,46)
• InChIKey: YDGRTLLCYIWVSZ-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.81
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

The IUPAC name of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate (CID 123461557) is [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate.

What is the SMILES notation for [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

The canonical SMILES for [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1)C(C3)C2.

What is the InChIKey of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

The InChIKey is YDGRTLLCYIWVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F5O7S2/c1-23(2)31(42)48-34-20-24-18-25(21-34)30(26(19-24)22-34)32(43)47-33(35(37,38)39)36(40,41)50(44,45,46)49(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-17,24-26,30,33H,1,18-22H2,2H3,(H2,44,45,46).

What are the key properties of [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate?

[1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate has a molecular weight of 740.81 g/mol, XLogP of 9.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 5-(2-methylprop-2-enoyloxy)adamantane-2-carboxylate is sourced from PubChem (CID 123461557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).