[1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate

C32H25F5O7S2 — CID 140508850

About [1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate

[1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate (PubChem CID 140508850) has the molecular formula C32H25F5O7S2 and a molecular weight of 680.67 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate.

Molecular Properties

• Compound Name: [1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
• PubChem CID: 140508850
• Molecular Formula: C32H25F5O7S2
• Molecular Weight: 680.67 g/mol
• Exact Mass: 680.10
• IUPAC Name: [1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
• SMILES: C=C(C)C(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccccc2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C32H25F5O7S2/c1-22(2)28(38)42-24-18-20-27(21-19-24)45(25-14-8-4-9-15-25,26-16-10-5-11-17-26)44-46(40,41)32(36,37)30(31(33,34)35)43-29(39)23-12-6-3-7-13-23/h3-21,30H,1H2,2H3
• InChIKey: ZIZZSNKRYMQWRE-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 95.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.67
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate?

The IUPAC name of [1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate (CID 140508850) is [1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate.

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

The canonical SMILES for [1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate is C=C(C)C(=O)Oc1ccc(S(OS(=O)(=O)C(F)(F)C(OC(=O)c2ccccc2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is ZIZZSNKRYMQWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F5O7S2/c1-22(2)28(38)42-24-18-20-27(21-19-24)45(25-14-8-4-9-15-25,26-16-10-5-11-17-26)44-46(40,41)32(36,37)30(31(33,34)35)43-29(39)23-12-6-3-7-13-23/h3-21,30H,1H2,2H3.

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

[1,1,1,3,3-pentafluoro-3-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate has a molecular weight of 680.67 g/mol, XLogP of 8.09, 11 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-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenyl-λ4-sulfanyl]oxysulfonylpropan-2-yl] benzoate is sourced from PubChem (CID 140508850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).