2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonyl chloride

• ChemBase ID: 28621
• Molecular Formular: C8H5ClN2O4S
• Molecular Mass: 260.6543
• Monoisotopic Mass: 259.96585533
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)c(=O)[nH]c2cc1)Cl
• Canonical SMILES: O=c1[nH]c2ccc(cc2[nH]c1=O)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClN2O4S/c9-16(14,15)4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)
• InChIKey: VJHXFHCNOUEKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonyl chloride
• IUPAC Traditional name: 2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonyl chloride
• Synonyms: 2,3-Dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonyl chloride

Database IDs

• CAS Number: 952-10-3
• MDL Number: MFCD05863680; MFCD20502490
• PubChem SID: 160991928
• PubChem CID: 4983738

CALCULATED PROPERTIES

• Acid pKa: 9.89991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.577893
• LogD (pH = 7.4): 0.5766064
• Log P: 0.5779094
• Molar Refractivity: 59.1294 cm^3
• Polarizability: 21.96886 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): -2.264

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%