[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate

C43H41O5PS — CID 11181588

About [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 11181588) has the molecular formula C43H41O5PS and a molecular weight of 700.84 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
• PubChem CID: 11181588
• Molecular Formula: C43H41O5PS
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.24
• IUPAC Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
• SMILES: CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@@H](OC(=O)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C2
• InChI: InChI=1S/C43H41O5PS/c1-42(2)33-28-29-43(42,31-50(46,47)37-26-16-7-17-27-37)38(30-33)48-41(45)40(39(44)32-18-8-3-9-19-32)49(34-20-10-4-11-21-34,35-22-12-5-13-23-35)36-24-14-6-15-25-36/h3-27,33,38H,28-31H2,1-2H3/t33-,38-,43-/m0/s1
• InChIKey: FTCGLZKYLMOYDQ-WTMYZBNZSA-N
• XLogP: 7.25
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?

The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 11181588) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate.

What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?

The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@@H](OC(=O)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C2.

What is the InChIKey of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?

The InChIKey is FTCGLZKYLMOYDQ-WTMYZBNZSA-N. The full InChI is InChI=1S/C43H41O5PS/c1-42(2)33-28-29-43(42,31-50(46,47)37-26-16-7-17-27-37)38(30-33)48-41(45)40(39(44)32-18-8-3-9-19-32)49(34-20-10-4-11-21-34,35-22-12-5-13-23-35)36-24-14-6-15-25-36/h3-27,33,38H,28-31H2,1-2H3/t33-,38-,43-/m0/s1.

What are the key properties of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate?

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 700.84 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 11181588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).