[1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C36H33F5O7S2 — CID 140643701

About [1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

[1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 140643701) has the molecular formula C36H33F5O7S2 and a molecular weight of 736.78 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
• PubChem CID: 140643701
• Molecular Formula: C36H33F5O7S2
• Molecular Weight: 736.78 g/mol
• Exact Mass: 736.16
• IUPAC Name: [1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-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)c4ccccc4-c4ccccc41)(C3)C2
• InChI: InChI=1S/C36H33F5O7S2/c1-22(2)30(42)47-34-19-23-16-24(20-34)18-33(17-23,21-34)32(43)46-31(35(37,38)39)36(40,41)50(44,45)48-49(25-10-4-3-5-11-25)28-14-8-6-12-26(28)27-13-7-9-15-29(27)49/h3-15,23-24,31H,1,16-21H2,2H3
• InChIKey: KZPSRXMMDUMUOP-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.78
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

The IUPAC name of [1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 140643701) is [1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-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-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-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)c4ccccc4-c4ccccc41)(C3)C2.

What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

The InChIKey is KZPSRXMMDUMUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F5O7S2/c1-22(2)30(42)47-34-19-23-16-24(20-34)18-33(17-23,21-34)32(43)46-31(35(37,38)39)36(40,41)50(44,45)48-49(25-10-4-3-5-11-25)28-14-8-6-12-26(28)27-13-7-9-15-29(27)49/h3-15,23-24,31H,1,16-21H2,2H3.

What are the key properties of [1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

[1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 736.78 g/mol, XLogP of 8.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,3,3-pentafluoro-3-(5-phenyldibenzothiophen-5-yl)oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 140643701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).