benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H21F3N2O7S2 — CID 22822461

About benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22822461) has the molecular formula C24H21F3N2O7S2 and a molecular weight of 570.57 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22822461
• Molecular Formula: C24H21F3N2O7S2
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.07
• IUPAC Name: benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)[C@H]2SC1
• InChI: InChI=1S/C24H21F3N2O7S2/c1-14(30)35-12-17-13-37-22-18(28-38(33,34)24(25,26)27)21(31)29(22)19(17)23(32)36-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,18,20,22,28H,12-13H2,1H3/t18-,22-/m1/s1
• InChIKey: SCTAMUNIEHWIFB-XMSQKQJNSA-N
• XLogP: 2.86
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22822461) is benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NS(=O)(=O)C(F)(F)F)[C@H]2SC1.

What is the InChIKey of benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SCTAMUNIEHWIFB-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H21F3N2O7S2/c1-14(30)35-12-17-13-37-22-18(28-38(33,34)24(25,26)27)21(31)29(22)19(17)23(32)36-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,18,20,22,28H,12-13H2,1H3/t18-,22-/m1/s1.

What are the key properties of benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 570.57 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(trifluoromethylsulfonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22822461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).