2-azabicyclo[2.2.1]heptane-2-sulfonyl chloride

• ChemBase ID: 279026
• Molecular Formular: C6H10ClNO2S
• Molecular Mass: 195.6671
• Monoisotopic Mass: 195.01207725
• SMILES: S(=O)(=O)(N1C2CC(C1)CC2)Cl
• Canonical SMILES: ClS(=O)(=O)N1CC2CC1CC2
• InChI: InChI=1S/C6H10ClNO2S/c7-11(9,10)8-4-5-1-2-6(8)3-5/h5-6H,1-4H2
• InChIKey: JTJDUIZFCHPANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.2.1]heptane-2-sulfonyl chloride
• IUPAC Traditional name: 2-azabicyclo[2.2.1]heptane-2-sulfonyl chloride
• Synonyms: 2-azabicyclo[2.2.1]heptane-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD14693843
• PubChem SID: 164334936
• PubChem CID: 54595104

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5978936
• LogD (pH = 7.4): 0.5978936
• Log P: 0.5978936
• Molar Refractivity: 43.2235 cm^3
• Polarizability: 17.663456 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 0.715

Product Information

• Purity: 95%