1-(4-chloro-3-nitrobenzenesulfonyl)azepane

• ChemBase ID: 229234
• Molecular Formular: C12H15ClN2O4S
• Molecular Mass: 318.7765
• Monoisotopic Mass: 318.04410565
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)N1CCCCCC1
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C12H15ClN2O4S/c13-11-6-5-10(9-12(11)15(16)17)20(18,19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2
• InChIKey: CRHJSGALSIKJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzenesulfonyl)azepane
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzenesulfonyl)azepane
• Synonyms: 1-(4-Chloro-3-nitro-benzenesulfonyl)-azepane

Database IDs

• MDL Number: MFCD01116175
• PubChem SID: 164285144
• PubChem CID: 3114950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8655925
• LogD (pH = 7.4): 2.8655925
• Log P: 2.8655925
• Molar Refractivity: 76.8818 cm^3
• Polarizability: 29.834055 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.345

Product Information

• Purity: 95%