9-(4-chlorobenzenesulfonyl)-9-azabicyclo[6.1.0]nonane

• ChemBase ID: 250788
• Molecular Formular: C14H18ClNO2S
• Molecular Mass: 299.81622
• Monoisotopic Mass: 299.0746775
• SMILES: N1(S(=O)(=O)c2ccc(cc2)Cl)C2C1CCCCCC2
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N1C2C1CCCCCC2
• InChI: InChI=1S/C14H18ClNO2S/c15-11-7-9-12(10-8-11)19(17,18)16-13-5-3-1-2-4-6-14(13)16/h7-10,13-14H,1-6H2
• InChIKey: WSOWVGXJLPXERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-chlorobenzenesulfonyl)-9-azabicyclo[6.1.0]nonane
• IUPAC Traditional name: 9-(4-chlorobenzenesulfonyl)-9-azabicyclo[6.1.0]nonane
• Synonyms: 9-[(4-chlorophenyl)sulfonyl]-9-azabicyclo[6.1.0]nonane

Database IDs

• MDL Number: MFCD07687273
• PubChem SID: 164306698
• PubChem CID: 16226810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7627547
• LogD (pH = 7.4): 3.7627547
• Log P: 3.7627547
• Molar Refractivity: 76.1305 cm^3
• Polarizability: 30.768988 Å^3
• Polar Surface Area: 37.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.116

Product Information

• Purity: 95%