4-azidobutyl methanesulfonate

• ChemBase ID: 161034
• Molecular Formular: C5H11N3O3S
• Molecular Mass: 193.22414
• Monoisotopic Mass: 193.05211223
• SMILES: S(=O)(=O)(OCCCCN=[N+]=[N-])C
• Canonical SMILES: [N-]=[N+]=NCCCCOS(=O)(=O)C
• InChI: InChI=1S/C5H11N3O3S/c1-12(9,10)11-5-3-2-4-7-8-6/h2-5H2,1H3
• InChIKey: YOGXRBVFOCMRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azidobutyl methanesulfonate
• IUPAC Traditional name: 4-azidobutyl methanesulfonate
• Synonyms: 4-Azidomethanesulfonate-1-butanol; 4-Azido-1-methanesulfonate-1-butanol

Database IDs

• CAS Number: 320573-75-9
• PubChem SID: 162255169
• PubChem CID: 15425828

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.011106335
• LogD (pH = 7.4): 0.011106335
• Log P: 0.12515198
• Molar Refractivity: 43.1086 cm^3
• Polarizability: 17.25132 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - A854520

Used in the preparation of (R)-Sulforaphane (S699105).