tert-butyl N-{5-[(4-methylbenzenesulfonyl)oxy]pentyl}carbamate

• ChemBase ID: 162525
• Molecular Formular: C17H27NO5S
• Molecular Mass: 357.46498
• Monoisotopic Mass: 357.16099397
• SMILES: c1c(ccc(c1)S(=O)(=O)OCCCCCNC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H27NO5S/c1-14-8-10-15(11-9-14)24(20,21)22-13-7-5-6-12-18-16(19)23-17(2,3)4/h8-11H,5-7,12-13H2,1-4H3,(H,18,19)
• InChIKey: RAOOQXZPVIXTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{5-[(4-methylbenzenesulfonyl)oxy]pentyl}carbamate
• IUPAC Traditional name: tert-butyl N-{5-[(4-methylbenzenesulfonyl)oxy]pentyl}carbamate
• Synonyms: [5-[[(4-Methylphenyl)sulfonyl]oxy]pentyl]carbamic Acid 1,1-Dimethylethyl Ester; tert-Butyl N-[5-(Tosyloxy)pentyl]carbamate; 5-(t-Boc-amino)-1-pentyl-p-toluenesulfonate

Database IDs

• CAS Number: 118811-34-0
• PubChem SID: 162256660
• PubChem CID: 10832186

CALCULATED PROPERTIES

• Acid pKa: 14.990654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7625394
• LogD (pH = 7.4): 3.7625394
• Log P: 3.7625394
• Molar Refractivity: 93.1378 cm^3
• Polarizability: 37.266953 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Tetrahydrofuran
• Apperance: White Solid
• Melting Point: 47-49°C

Safety Information

• Storage Condition: Refrigerator