[2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate

C37H36F2O8S2 — CID 140636015

About [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate

[2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate (PubChem CID 140636015) has the molecular formula C37H36F2O8S2 and a molecular weight of 710.82 g/mol. Its IUPAC name is [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
• PubChem CID: 140636015
• Molecular Formula: C37H36F2O8S2
• Molecular Weight: 710.82 g/mol
• Exact Mass: 710.18
• IUPAC Name: [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2cc(C)c(OCC(=O)OC(C)(C)c3ccccc3)c(C)c2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C37H36F2O8S2/c1-24(2)35(41)45-23-37(38,39)49(42,43)47-48(31-18-12-10-16-29(31)30-17-11-13-19-32(30)48)28-20-25(3)34(26(4)21-28)44-22-33(40)46-36(5,6)27-14-8-7-9-15-27/h7-21H,1,22-23H2,2-6H3
• InChIKey: NBODFFHQCVCLEN-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.82
LogP ≤ 5	8.40
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 [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate (CID 140636015) is [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2cc(C)c(OCC(=O)OC(C)(C)c3ccccc3)c(C)c2)c2ccccc2-c2ccccc21.

What is the InChIKey of [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate?

The InChIKey is NBODFFHQCVCLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2O8S2/c1-24(2)35(41)45-23-37(38,39)49(42,43)47-48(31-18-12-10-16-29(31)30-17-11-13-19-32(30)48)28-20-25(3)34(26(4)21-28)44-22-33(40)46-36(5,6)27-14-8-7-9-15-27/h7-21H,1,22-23H2,2-6H3.

What are the key properties of [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate?

[2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate has a molecular weight of 710.82 g/mol, XLogP of 8.40, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 140636015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).