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

• ChemBase ID: 18485
• Molecular Formular: C9H8ClNO4S
• Molecular Mass: 261.68212
• Monoisotopic Mass: 260.98625642
• SMILES: S(=O)(=O)(c1cc2NC(=O)C(Oc2cc1)C)Cl
• Canonical SMILES: O=C1Nc2cc(ccc2OC1C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO4S/c1-5-9(12)11-7-4-6(16(10,13)14)2-3-8(7)15-5/h2-5H,1H3,(H,11,12)
• InChIKey: VDOUTDKFANTPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-3-oxo-2,4-dihydro-1,4-benzoxazine-6-sulfonyl chloride
• Synonyms: 2-Methyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD08144707
• PubChem SID: 160981792
• PubChem CID: 6486645

CALCULATED PROPERTIES

• Acid pKa: 11.281121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2696805
• LogD (pH = 7.4): 1.269627
• Log P: 1.2696812
• Molar Refractivity: 59.5132 cm^3
• Polarizability: 23.202236 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false