Quinacillin Sulfone
[CAS# 76788-82-4]

Identification

• Name: Quinacillin Sulfone
• Synonyms: 3-[[[(2S,5R,6R)-2-Carboxy-3,3-Dimethyl-4,4,7-Trioxo-4$L^{6}-Thia-1-Azabicyclo[3.2.0]Heptan-6-Yl]Amino]-Oxomethyl]-2-Quinoxalinecarboxylic Acid; 3-[[(2S,5R,6R)-2-Carboxy-4,4,7-Triketo-3,3-Dimethyl-4$L^{6}-Thia-1-Azabicyclo[3.2.0]Heptan-6-Yl]Carbamoyl]Quinoxaline-2-Carboxylic Acid; Quinacillin Sulphone
• Molecular Formula: C₁₈H₁₆N₄O₈S
• Molecular Weight: 448.41
• CAS Registry Number: 76788-82-4
• SMILES: [C@H]1(N2[C@H]([S](C1(C)C)(=O)=O)[C@@H](C2=O)NC(=O)C4=C(N=C3C=CC=CC3=N4)C(=O)O)C(=O)O
• InChI: 1S/C18H16N4O8S/c1-18(2)12(17(27)28)22-14(24)11(15(22)31(18,29)30)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1
• InChIKey: VTNDHSZKSSVBGD-TYNCELHUSA-N

Properties

• Density: 1.774g/cm³ (Cal.)
• Boiling point: 886.427°C at 760 mmHg (Cal.)
• Flash point: 489.894°C (Cal.)