4-{1,3-dioxo-2-azaspiro[4.4]nonan-2-yl}benzene-1-sulfonyl chloride

• ChemBase ID: 297130
• Molecular Formular: C14H14ClNO4S
• Molecular Mass: 327.78326
• Monoisotopic Mass: 327.03320661
• SMILES: c1cc(ccc1N1C(=O)CC2(C1=O)CCCC2)S(=O)(=O)Cl
• Canonical SMILES: O=C1CC2(C(=O)N1c1ccc(cc1)S(=O)(=O)Cl)CCCC2
• InChI: InChI=1S/C14H14ClNO4S/c15-21(19,20)11-5-3-10(4-6-11)16-12(17)9-14(13(16)18)7-1-2-8-14/h3-6H,1-2,7-9H2
• InChIKey: MZHDMPSNJZWYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,3-dioxo-2-azaspiro[4.4]nonan-2-yl}benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-{1,3-dioxo-2-azaspiro[4.4]nonan-2-yl}benzenesulfonyl chloride
• Synonyms: 4-(1,3-Dioxo-2-azaspiro[4.4]non-2-yl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD20037423
• PubChem SID: 180682661
• PubChem CID: 71651848

CALCULATED PROPERTIES

• Acid pKa: 16.54484
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.358878
• LogD (pH = 7.4): 2.358878
• Log P: 2.358878
• Molar Refractivity: 77.6252 cm^3
• Polarizability: 31.003386 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%