benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate

C35H31FN2O10S3 — CID 57200063

About benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate

benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate (PubChem CID 57200063) has the molecular formula C35H31FN2O10S3 and a molecular weight of 754.84 g/mol. Its IUPAC name is benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate.

Molecular Properties

• Compound Name: benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
• PubChem CID: 57200063
• Molecular Formula: C35H31FN2O10S3
• Molecular Weight: 754.84 g/mol
• Exact Mass: 754.11
• IUPAC Name: benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
• SMILES: CC(OS(=O)(=O)F)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H31FN2O10S3/c1-23-18-20-28(21-19-23)50(42,43)49-34-30(37-29(39)22-46-27-16-10-5-11-17-27)33(40)38(34)31(24(2)48-51(36,44)45)35(41)47-32(25-12-6-3-7-13-25)26-14-8-4-9-15-26/h3-21,30,32,34H,22H2,1-2H3,(H,37,39)
• InChIKey: GOZONMGLZMEDIM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 162.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.84
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

The IUPAC name of benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate (CID 57200063) is benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate.

What is the SMILES notation for benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

The canonical SMILES for benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate is CC(OS(=O)(=O)F)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

The InChIKey is GOZONMGLZMEDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O10S3/c1-23-18-20-28(21-19-23)50(42,43)49-34-30(37-29(39)22-46-27-16-10-5-11-17-27)33(40)38(34)31(24(2)48-51(36,44)45)35(41)47-32(25-12-6-3-7-13-25)26-14-8-4-9-15-26/h3-21,30,32,34H,22H2,1-2H3,(H,37,39).

What are the key properties of benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate?

benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate has a molecular weight of 754.84 g/mol, XLogP of 4.94, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate is sourced from PubChem (CID 57200063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).