benzyl N-({[(benzyloxy)carbonyl]amino}(trifluoromethanesulfonylimino)methyl)carbamate

• ChemBase ID: 152710
• Molecular Formular: C18H16F3N3O6S
• Molecular Mass: 459.3963496
• Monoisotopic Mass: 459.07119091
• SMILES: c1ccc(cc1)COC(=O)N/C(=N\S(=O)(=O)C(F)(F)F)/NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N/C(=N/S(=O)(=O)C(F)(F)F)/NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H16F3N3O6S/c19-18(20,21)31(27,28)24-15(22-16(25)29-11-13-7-3-1-4-8-13)23-17(26)30-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,22,23,24,25,26)
• InChIKey: GLZHTZVKRCUQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-({[(benzyloxy)carbonyl]amino}(trifluoromethanesulfonylimino)methyl)carbamate
• IUPAC Traditional name: benzyl N-({[(benzyloxy)carbonyl]amino}(trifluoromethanesulfonylimino)methyl)carbamate
• Synonyms: 1,3-Bis(benzyloxycarbonyl)-2-(trifluoromethylsulfonyl)guanidine; 2-(Trifluoromethylsulfonyl)-1,3-di-Z-guanidine; 1,3-Di-Z-2-(trifluoromethylsulfonyl)guanidine; 1,3-双(叔丁氧羰基)-2-(三氟甲磺酰基)胍; 2-(三氟甲基磺酰基)-1,3-双(苄氧羰基)胍; 1,3-双(苄氧羰基)-2-(三氟甲磺酰基)胍

Database IDs

• CAS Number: 207857-19-0
• MDL Number: MFCD03791132
• Beilstein Number: 7956609
• PubChem SID: 162246853; 24890390
• PubChem CID: 4101464

CALCULATED PROPERTIES

• Acid pKa: 8.36295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.453
• LogD (pH = 7.4): 4.4139886
• Log P: 4.453527
• Molar Refractivity: 100.2212 cm^3
• Polarizability: 39.243946 Å^3
• Polar Surface Area: 123.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C18H16F3N3O6S

DETAILS

Sigma Aldrich - 97233

Other Notes
Guanidinylation reagent1
Packaging
5 g in poly bottle