3-methanesulfonylazetidine hydrochloride

• ChemBase ID: 245682
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: S(=O)(=O)(C1CNC1)C.Cl
• Canonical SMILES: CS(=O)(=O)C1CNC1.Cl
• InChI: InChI=1S/C4H9NO2S.ClH/c1-8(6,7)4-2-5-3-4;/h4-5H,2-3H2,1H3;1H
• InChIKey: VGUZBHCVRWHGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylazetidine hydrochloride
• IUPAC Traditional name: 3-methanesulfonylazetidine hydrochloride
• Synonyms: 3-(Methylsulfonyl)azetidine hydrochloride; 3-methanesulfonylazetidine hydrochloride

Database IDs

• CAS Number: 1400764-60-4
• MDL Number: MFCD22416367
• PubChem SID: 164301592
• PubChem CID: 70700193

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.950029
• LogD (pH = 7.4): -2.2156932
• Log P: -1.4727546
• Molar Refractivity: 30.5858 cm^3
• Polarizability: 13.122564 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.75

Product Information

• Purity: 95%; 95+%; 98%