[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C₇H₉F₂N₂O₅S- — CID 151438662

About [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 151438662) has the molecular formula C₇H₉F₂N₂O₅S- and a molecular weight of 271.22 g/mol. Its IUPAC name is [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• PubChem CID: 151438662
• Molecular Formula: C₇H₉F₂N₂O₅S-
• Molecular Weight: 271.22 g/mol
• Exact Mass: 271.02
• IUPAC Name: [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
• SMILES: O=C1N2C[C@@H](CC[C@H]2C(F)F)N1OS(=O)(=O)[O-]
• InChI: InChI=1S/C7H10F2N2O5S/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15/h4-6H,1-3H2,(H,13,14,15)/p-1/t4-,5+/m1/s1
• InChIKey: PEAXYUGUBUTXNT-UHNVWZDZSA-M
• XLogP: -0.09
• TPSA: 89.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.22
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The IUPAC name of [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 151438662) is [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

What is the SMILES notation for [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The canonical SMILES for [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2C(F)F)N1OS(=O)(=O)[O-].

What is the InChIKey of [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

The InChIKey is PEAXYUGUBUTXNT-UHNVWZDZSA-M. The full InChI is InChI=1S/C7H10F2N2O5S/c8-6(9)5-2-1-4-3-10(5)7(12)11(4)16-17(13,14)15/h4-6H,1-3H2,(H,13,14,15)/p-1/t4-,5+/m1/s1.

What are the key properties of [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?

[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 271.22 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 151438662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151438662 — identifiers, structure, computed properties (public domain)

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