7-(4-chlorobenzenesulfonyl)-7-azabicyclo[4.1.0]heptane

• ChemBase ID: 250787
• Molecular Formular: C12H14ClNO2S
• Molecular Mass: 271.76306
• Monoisotopic Mass: 271.04337737
• SMILES: N1(S(=O)(=O)c2ccc(cc2)Cl)C2C1CCCC2
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)N1C2C1CCCC2
• InChI: InChI=1S/C12H14ClNO2S/c13-9-5-7-10(8-6-9)17(15,16)14-11-3-1-2-4-12(11)14/h5-8,11-12H,1-4H2
• InChIKey: JYTXFOBJESQCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-chlorobenzenesulfonyl)-7-azabicyclo[4.1.0]heptane
• IUPAC Traditional name: 7-(4-chlorobenzenesulfonyl)-7-azabicyclo[4.1.0]heptane
• Synonyms: 7-[(4-chlorophenyl)sulfonyl]-7-azabicyclo[4.1.0]heptane

Database IDs

• MDL Number: MFCD00446054
• PubChem SID: 164306697
• PubChem CID: 5070716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8736174
• LogD (pH = 7.4): 2.8736174
• Log P: 2.8736174
• Molar Refractivity: 66.9285 cm^3
• Polarizability: 27.102268 Å^3
• Polar Surface Area: 37.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.998

Product Information

• Purity: 95%