benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C25H20F9NO6S2 — CID 88752306

About benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88752306) has the molecular formula C25H20F9NO6S2 and a molecular weight of 665.55 g/mol. Its IUPAC name is benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88752306
• Molecular Formula: C25H20F9NO6S2
• Molecular Weight: 665.55 g/mol
• Exact Mass: 665.06
• IUPAC Name: benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@@H](OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H20F9NO6S2/c1-21(2)17(20(37)40-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14)35-18(36)16(19(35)42-21)41-43(38,39)25(33,34)23(28,29)22(26,27)24(30,31)32/h3-12,15-17,19H,1-2H3/t16-,17-,19+/m0/s1
• InChIKey: LDQLFWGUPNYAEQ-JENIJYKNSA-N
• XLogP: 5.52
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88752306) is benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@@H](OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is LDQLFWGUPNYAEQ-JENIJYKNSA-N. The full InChI is InChI=1S/C25H20F9NO6S2/c1-21(2)17(20(37)40-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14)35-18(36)16(19(35)42-21)41-43(38,39)25(33,34)23(28,29)22(26,27)24(30,31)32/h3-12,15-17,19H,1-2H3/t16-,17-,19+/m0/s1.

What are the key properties of benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 665.55 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,5R,6S)-3,3-dimethyl-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88752306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).