(4-methanesulfonyloxan-4-yl)methanamine

• ChemBase ID: 277737
• Molecular Formular: C7H15NO3S
• Molecular Mass: 193.2639
• Monoisotopic Mass: 193.07726435
• SMILES: S(=O)(=O)(C1(CCOCC1)CN)C
• Canonical SMILES: NCC1(CCOCC1)S(=O)(=O)C
• InChI: InChI=1S/C7H15NO3S/c1-12(9,10)7(6-8)2-4-11-5-3-7/h2-6,8H2,1H3
• InChIKey: RJIQMOPCHKCLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfonyloxan-4-yl)methanamine
• IUPAC Traditional name: (4-methanesulfonyloxan-4-yl)methanamine
• Synonyms: (4-methanesulfonyloxan-4-yl)methanamine

Database IDs

• MDL Number: MFCD16766475
• PubChem SID: 164333647
• PubChem CID: 53613702

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.437364
• LogD (pH = 7.4): -2.8256845
• Log P: -1.7564331
• Molar Refractivity: 46.5989 cm^3
• Polarizability: 19.341562 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.02

Product Information

• Purity: 95%