7-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonyl chloride hydrochloride

• ChemBase ID: 17740
• Molecular Formular: C9H8Cl2N2O4S
• Molecular Mass: 311.14182
• Monoisotopic Mass: 309.95818311
• SMILES: S(=O)(=O)(c1c(cc2c(c1)[nH]c(=O)c(=O)[nH]2)C)Cl.Cl
• Canonical SMILES: Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)Cl.Cl
• InChI: InChI=1S/C9H7ClN2O4S.ClH/c1-4-2-5-6(3-7(4)17(10,15)16)12-9(14)8(13)11-5;/h2-3H,1H3,(H,11,13)(H,12,14);1H
• InChIKey: WXDOCPYPVWPKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonyl chloride hydrochloride
• IUPAC Traditional name: 7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonyl chloride hydrochloride
• Synonyms: 7-Methyl-2,3-dioxo-1,2,3,4-tetrahydro-quinoxaline-6-sulfonyl chloride hydrochloride

Database IDs

• MDL Number: MFCD12026489
• PubChem SID: 160981047
• PubChem CID: 46735529

CALCULATED PROPERTIES

• Acid pKa: 9.954294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0913163
• LogD (pH = 7.4): 1.0901809
• Log P: 1.0913309
• Molar Refractivity: 64.1706 cm^3
• Polarizability: 23.70772 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false