N-{2-(3,4-Dimethylbenzyl)-3-[(2,2-dimethylpropanoyl)oxy]propyl}-N'-{3-fluoro-4-[(methylsulfonyl)amino]benzyl}-N-hydroxycarbamimidothioic acid
[CAS# 681810-30-0]

Identification

• Name: N-{2-(3,4-Dimethylbenzyl)-3-[(2,2-dimethylpropanoyl)oxy]propyl}-N'-{3-fluoro-4-[(methylsulfonyl)amino]benzyl}-N-hydroxycarbamimidothioic acid
• Synonyms: 2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(2-chloro-4-methanesulfonylamino-benzyl)-thioureido-N-hydroxy]-propyl ester; 2-[(3,4-dimethylphenyl)methyl]-3-({[(3-fluoro-4-methanesulfonamidophenyl)methyl]thio(carbonoimidyl)}(hydroxy)amino)propyl 2,2-dimethylpropanoate
• Molecular Formula: C₂₆H₃₆FN₃O₅S₂
• Molecular Weight: 553.71
• CAS Registry Number: 681810-30-0
• SMILES: CC1=C(C=C(C=C1)CC(CN(/C(=N/CC2=CC(=C(C=C2)NS(=O)(=O)C)F)/S)O)COC(=O)C(C)(C)C)C
• InChI: 1S/C26H36FN3O5S2/c1-17-7-8-19(11-18(17)2)12-21(16-35-24(31)26(3,4)5)15-30(32)25(36)28-14-20-9-10-23(22(27)13-20)29-37(6,33)34/h7-11,13,21,29,32H,12,14-16H2,1-6H3,(H,28,36)
• InChIKey: MPSDSTPGUUFZSG-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 680.2±65.0°C at 760 mmHg (Cal.)
• Flash point: 365.2±34.3°C (Cal.)
• Refractive index: 1.571 (Cal.)