tert-butyl N-{2-[(4-methylbenzenesulfonyl)oxy]ethyl}carbamate

• ChemBase ID: 273836
• Molecular Formular: C14H21NO5S
• Molecular Mass: 315.38524
• Monoisotopic Mass: 315.11404378
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H21NO5S/c1-11-5-7-12(8-6-11)21(17,18)19-10-9-15-13(16)20-14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)
• InChIKey: OWNIGLWHXOENAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[(4-methylbenzenesulfonyl)oxy]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(4-methylbenzenesulfonyl)oxy]ethyl}carbamate
• Synonyms: tert-butyl N-(2-{[(4-methylbenzene)sulfonyl]oxy}ethyl)carbamate

Database IDs

• MDL Number: MFCD07776965
• PubChem SID: 164329746
• PubChem CID: 10781634

CALCULATED PROPERTIES

• Acid pKa: 13.908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7406483
• LogD (pH = 7.4): 2.740648
• Log P: 2.7406483
• Molar Refractivity: 79.0268 cm^3
• Polarizability: 31.769558 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.651

Product Information

• Purity: 95%