3-azaspiro[5.5]undecane-3-sulfonyl chloride

• ChemBase ID: 239488
• Molecular Formular: C10H18ClNO2S
• Molecular Mass: 251.77342
• Monoisotopic Mass: 251.0746775
• SMILES: S(=O)(=O)(N1CCC2(CC1)CCCCC2)Cl
• Canonical SMILES: ClS(=O)(=O)N1CCC2(CC1)CCCCC2
• InChI: InChI=1S/C10H18ClNO2S/c11-15(13,14)12-8-6-10(7-9-12)4-2-1-3-5-10/h1-9H2
• InChIKey: KCQLXZYZRXYJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azaspiro[5.5]undecane-3-sulfonyl chloride
• IUPAC Traditional name: 3-azaspiro[5.5]undecane-3-sulfonyl chloride
• Synonyms: 3-azaspiro[5.5]undecane-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD17253006
• PubChem SID: 164295398
• PubChem CID: 57946295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1037328
• LogD (pH = 7.4): 2.1037328
• Log P: 2.1037328
• Molar Refractivity: 61.8378 cm^3
• Polarizability: 24.950668 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%