[3-(hydroxymethyl)-1-(4-methylbenzenesulfonyl)azetidin-3-yl]methanol

• ChemBase ID: 117081
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(N1CC(C1)(CO)CO)c1ccc(cc1)C
• Canonical SMILES: OCC1(CO)CN(C1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C12H17NO4S/c1-10-2-4-11(5-3-10)18(16,17)13-6-12(7-13,8-14)9-15/h2-5,14-15H,6-9H2,1H3
• InChIKey: IISOMQJAPNZTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydroxymethyl)-1-(4-methylbenzenesulfonyl)azetidin-3-yl]methanol
• IUPAC Traditional name: [3-(hydroxymethyl)-1-(4-methylbenzenesulfonyl)azetidin-3-yl]methanol
• Synonyms: {1-[(4-methylphenyl)sulfonyl]azetidine-3,3-diyl}dimethanol

Database IDs

• MDL Number: MFCD21092006
• PubChem SID: 162102390
• PubChem CID: 21287788

CALCULATED PROPERTIES

• Acid pKa: 14.656318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16138227
• LogD (pH = 7.4): -0.16138229
• Log P: -0.16138227
• Molar Refractivity: 68.2556 cm^3
• Polarizability: 27.139252 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.617

Product Information

• Purity: 95+%