3-(3-methoxybenzenesulfonyl)azetidine hydrochloride

• ChemBase ID: 38130
• Molecular Formular: C10H14ClNO3S
• Molecular Mass: 263.74106
• Monoisotopic Mass: 263.03829199
• SMILES: c1ccc(cc1S(=O)(=O)C1CNC1)OC.Cl
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)C1CNC1.Cl
• InChI: InChI=1S/C10H13NO3S.ClH/c1-14-8-3-2-4-9(5-8)15(12,13)10-6-11-7-10;/h2-5,10-11H,6-7H2,1H3;1H
• InChIKey: KZWUGUBPNJKMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzenesulfonyl)azetidine hydrochloride
• IUPAC Traditional name: 3-(3-methoxybenzenesulfonyl)azetidine hydrochloride
• Synonyms: 3-[(3-Methoxyphenyl)sulfonyl]azetidine hydrochloride

Database IDs

• MDL Number: MFCD12028434
• PubChem SID: 161001437
• PubChem CID: 46737054

CALCULATED PROPERTIES

• Acid pKa: 18.681065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6501065
• LogD (pH = 7.4): 0.030290825
• Log P: 0.48410025
• Molar Refractivity: 56.5776 cm^3
• Polarizability: 23.323486 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false