8-[4-(ethanesulfonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase ID: 21978
• Molecular Formular: C15H20N2O6S
• Molecular Mass: 356.3941
• Monoisotopic Mass: 356.10420737
• SMILES: c1c(cc(c(c1)N1CCC2(CC1)OCCO2)[N+](=O)[O-])S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C15H20N2O6S/c1-2-24(20,21)12-3-4-13(14(11-12)17(18)19)16-7-5-15(6-8-16)22-9-10-23-15/h3-4,11H,2,5-10H2,1H3
• InChIKey: IXDCEECUTHVXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(ethanesulfonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-[4-(ethanesulfonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane
• Synonyms: 4-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-3-nitrophenyl ethyl sulphone; 2-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-5-(ethylsulphonyl)nitrobenzene; 8-[4-(Ethylsulphonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane; 8-[4-(Ethylsulfonyl)-2-nitrophenyl]-1,4-dioxa-8-azaspiro[4.5]decane

Database IDs

• CAS Number: 942474-61-5
• MDL Number: MFCD08692399
• PubChem SID: 160985285
• PubChem CID: 26597619

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.03437
• LogD (pH = 7.4): 2.03437
• Log P: 2.03437
• Molar Refractivity: 88.3783 cm^3
• Polarizability: 34.11309 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

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