1-[4-(ethanesulfonyl)-2-nitrophenyl]azepane

• ChemBase ID: 21986
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: c1c(cc(c(c1)N1CCCCCC1)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCCC1
• InChI: InChI=1S/C14H20N2O4S/c1-2-21(19,20)12-7-8-13(14(11-12)16(17)18)15-9-5-3-4-6-10-15/h7-8,11H,2-6,9-10H2,1H3
• InChIKey: JDRRUTBBJKEUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]azepane
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)-2-nitrophenyl]azepane
• Synonyms: 1-[4-(Ethylsulphonyl)-2-nitrophenyl]hexamethyleneimine; 1-[4-(Ethylsulphonyl)-2-nitrophenyl]azepane; 1-[4-(Ethylsulfonyl)-2-nitrophenyl]-hexamethyleneimine

Database IDs

• MDL Number: MFCD08704868
• PubChem SID: 160985293
• PubChem CID: 26597675

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6655133
• LogD (pH = 7.4): 2.6655145
• Log P: 2.6655145
• Molar Refractivity: 83.2235 cm^3
• Polarizability: 31.520067 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false