N-(benzenesulfonyl)benzenesulfonamide tert-butyl 2-aminoacetate

• ChemBase ID: 152466
• Molecular Formular: C18H24N2O6S2
• Molecular Mass: 428.52296
• Monoisotopic Mass: 428.1075785
• SMILES: CC(C)(C)OC(=O)CN.c1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NS(=O)(=O)c1ccccc1.NCC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H11NO4S2.C6H13NO2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12;1-6(2,3)9-5(8)4-7/h1-10,13H;4,7H2,1-3H3
• InChIKey: WIPAHPZWEOFTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(benzenesulfonyl)benzenesulfonamide tert-butyl 2-aminoacetate
• IUPAC Traditional name: N-(benzenesulfonyl)benzenesulfonamide tert-butyl 2-aminoacetate
• Synonyms: Glycine tert-butyl ester dibenzenesulfonimide salt; 甘氨酸叔丁酯 二苯磺酰亚胺盐

Database IDs

• CAS Number: 77284-30-1
• EC Number: 278-656-4
• MDL Number: MFCD00066504
• Beilstein Number: 6466283
• PubChem SID: 24873335; 162246611
• PubChem CID: 16213689

CALCULATED PROPERTIES

• Acid pKa: 1.7829245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0854344
• LogD (pH = 7.4): 3.0855067
• Log P: 2.1774497
• Molar Refractivity: 71.5318 cm^3
• Polarizability: 29.371698 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157 °C (dec.)

Safety Information

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

Product Information

• Purity: ≥99.0%
• Linear Formula: NH2CH2COOC(CH3)3 · C12H11NO4S2

DETAILS

Sigma Aldrich - 50085

Packaging
5 g in glass bottle