[1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C36H35F5O8S2 — CID 140941655

About [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

[1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 140941655) has the molecular formula C36H35F5O8S2 and a molecular weight of 754.79 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
• PubChem CID: 140941655
• Molecular Formula: C36H35F5O8S2
• Molecular Weight: 754.79 g/mol
• Exact Mass: 754.17
• IUPAC Name: [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]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)OS(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)(C3)C2
• InChI: InChI=1S/C36H35F5O8S2/c1-23(2)30(43)48-34-20-24-17-25(21-34)19-33(18-24,22-34)32(44)47-31(35(37,38)39)36(40,41)51(45,46)49-50(27-9-5-3-6-10-27,28-11-7-4-8-12-28)29-15-13-26(42)14-16-29/h3-16,24-25,31,42H,1,17-22H2,2H3
• InChIKey: MQZIAPJLMUPDMG-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.79
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
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-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

The IUPAC name of [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 140941655) is [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

The canonical SMILES for [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]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)OS(c1ccccc1)(c1ccccc1)c1ccc(O)cc1)(C3)C2.

What is the InChIKey of [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

The InChIKey is MQZIAPJLMUPDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F5O8S2/c1-23(2)30(43)48-34-20-24-17-25(21-34)19-33(18-24,22-34)32(44)47-31(35(37,38)39)36(40,41)51(45,46)49-50(27-9-5-3-6-10-27,28-11-7-4-8-12-28)29-15-13-26(42)14-16-29/h3-16,24-25,31,42H,1,17-22H2,2H3.

What are the key properties of [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?

[1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 754.79 g/mol, XLogP of 8.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,3,3-pentafluoro-3-[(4-hydroxyphenyl)-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 140941655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).