[1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C37H33F5O8S2 — CID 140644210

About [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

[1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 140644210) has the molecular formula C37H33F5O8S2 and a molecular weight of 764.79 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
• PubChem CID: 140644210
• Molecular Formula: C37H33F5O8S2
• Molecular Weight: 764.79 g/mol
• Exact Mass: 764.15
• IUPAC Name: [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
• SMILES: C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c4ccccc4)c4ccccc4C(=O)c4ccccc41)(C3)C2
• InChI: InChI=1S/C37H33F5O8S2/c1-22(2)31(44)49-35-19-23-16-24(20-35)18-34(17-23,21-35)33(45)48-32(36(38,39)40)37(41,42)52(46,47)50-51(25-10-4-3-5-11-25)28-14-8-6-12-26(28)30(43)27-13-7-9-15-29(27)51/h3-15,23-24,32H,1,16-21H2,2H3
• InChIKey: YHUXZOMVWFKQPX-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 113.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.79
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

The IUPAC name of [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 140644210) is [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS1(c4ccccc4)c4ccccc4C(=O)c4ccccc41)(C3)C2.

What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

The InChIKey is YHUXZOMVWFKQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F5O8S2/c1-22(2)31(44)49-35-19-23-16-24(20-35)18-34(17-23,21-35)33(45)48-32(36(38,39)40)37(41,42)52(46,47)50-51(25-10-4-3-5-11-25)28-14-8-6-12-26(28)30(43)27-13-7-9-15-29(27)51/h3-15,23-24,32H,1,16-21H2,2H3.

What are the key properties of [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

[1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 764.79 g/mol, XLogP of 8.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,3,3-pentafluoro-3-(9-oxo-10-phenylthioxanthen-10-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 140644210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).