1-methyl-2,4-dioxo-2,4-dihydro-1H-3,1-benzoxazine-6-sulfonyl chloride

• ChemBase ID: 247920
• Molecular Formular: C9H6ClNO5S
• Molecular Mass: 275.66564
• Monoisotopic Mass: 274.96552098
• SMILES: c1(=O)oc(=O)c2c(n1C)ccc(S(=O)(=O)Cl)c2
• Canonical SMILES: O=c1oc(=O)n(c2c1cc(cc2)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H6ClNO5S/c1-11-7-3-2-5(17(10,14)15)4-6(7)8(12)16-9(11)13/h2-4H,1H3
• InChIKey: QGEUBGJPTHKQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-2,4-dihydro-1H-3,1-benzoxazine-6-sulfonyl chloride
• IUPAC Traditional name: 1-methyl-2,4-dioxo-3,1-benzoxazine-6-sulfonyl chloride
• Synonyms: 1-methyl-2,4-dioxo-2,4-dihydro-1H-3,1-benzoxazine-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD16343510
• PubChem SID: 164303830
• PubChem CID: 56687129

CALCULATED PROPERTIES

• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2864773
• LogD (pH = 7.4): 1.2864773
• Log P: 1.2864773
• Molar Refractivity: 59.1364 cm^3
• Polarizability: 23.359577 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.488

Product Information

• Purity: 95%