benzyl N-[(benzenesulfonyl)(2H-1,3-benzodioxol-5-yl)methyl]carbamate

• ChemBase ID: 42765
• Molecular Formular: C22H19NO6S
• Molecular Mass: 425.45436
• Monoisotopic Mass: 425.09330833
• SMILES: S(=O)(=O)(C(NC(=O)OCc1ccccc1)c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(NC(S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2)OCc1ccccc1
• InChI: InChI=1S/C22H19NO6S/c24-22(27-14-16-7-3-1-4-8-16)23-21(30(25,26)18-9-5-2-6-10-18)17-11-12-19-20(13-17)29-15-28-19/h1-13,21H,14-15H2,(H,23,24)
• InChIKey: UGNVJLOMZYWKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(benzenesulfonyl)(2H-1,3-benzodioxol-5-yl)methyl]carbamate
• IUPAC Traditional name: benzyl N-[(benzenesulfonyl)(2H-1,3-benzodioxol-5-yl)methyl]carbamate
• Synonyms: Benzyl N-[1,3-benzodioxol-5-yl(phenylsulfonyl)-methyl]carbamate; benzyl N-[1,3-benzodioxol-5-yl(phenylsulfonyl)methyl]carbamate; Benzyl N-[(1,3-benzodioxol-5-yl)(phenylsulphonyl)methyl]carbamate

Database IDs

• CAS Number: 952182-82-0
• MDL Number: MFCD09817425
• PubChem SID: 162047528
• PubChem CID: 24213741

CALCULATED PROPERTIES

• Acid pKa: 12.232893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0804396
• LogD (pH = 7.4): 4.080434
• Log P: 4.0804396
• Molar Refractivity: 108.6529 cm^3
• Polarizability: 43.55822 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%