tert-butyl N-[2-(prop-2-yne-1-sulfonyl)ethyl]carbamate

• ChemBase ID: 249185
• Molecular Formular: C10H17NO4S
• Molecular Mass: 247.31128
• Monoisotopic Mass: 247.08782903
• SMILES: S(=O)(=O)(CCNC(=O)OC(C)(C)C)CC#C
• Canonical SMILES: C#CCS(=O)(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4S/c1-5-7-16(13,14)8-6-11-9(12)15-10(2,3)4/h1H,6-8H2,2-4H3,(H,11,12)
• InChIKey: DAAGZSFEANVEJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(prop-2-yne-1-sulfonyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(prop-2-yne-1-sulfonyl)ethyl]carbamate
• Synonyms: tert-butyl N-[2-(prop-2-yne-1-sulfonyl)ethyl]carbamate

Database IDs

• PubChem SID: 164305095
• PubChem CID: 71758683

CALCULATED PROPERTIES

• Acid pKa: 14.363479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07339668
• LogD (pH = 7.4): -0.07339673
• Log P: -0.07339668
• Molar Refractivity: 60.3564 cm^3
• Polarizability: 24.21454 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.766

Product Information

• Purity: 95%