[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C34H29F5O9S2 — CID 142702448

About [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 142702448) has the molecular formula C34H29F5O9S2 and a molecular weight of 740.72 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 142702448
• Molecular Formula: C34H29F5O9S2
• Molecular Weight: 740.72 g/mol
• Exact Mass: 740.12
• IUPAC Name: [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H29F5O9S2/c1-19(2)29(40)45-27-24-18-23-25(30(41)46-28(23)27)26(24)31(42)47-32(33(35,36)37)34(38,39)50(43,44)48-49(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-28,32H,1,18H2,2H3
• InChIKey: QHUUHBPPHMDWLH-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.72
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 142702448) is [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is QHUUHBPPHMDWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F5O9S2/c1-19(2)29(40)45-27-24-18-23-25(30(41)46-28(23)27)26(24)31(42)47-32(33(35,36)37)34(38,39)50(43,44)48-49(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-28,32H,1,18H2,2H3.

What are the key properties of [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 740.72 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,3,3-pentafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 142702448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).