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

• ChemBase ID: 28616
• Molecular Formular: C10H10ClNO4S
• Molecular Mass: 275.7087
• Monoisotopic Mass: 275.00190649
• SMILES: S(=O)(=O)(c1cc2N(C(=O)C)CCOc2cc1)Cl
• Canonical SMILES: CC(=O)N1CCOc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H10ClNO4S/c1-7(13)12-4-5-16-10-3-2-8(6-9(10)12)17(11,14)15/h2-3,6H,4-5H2,1H3
• InChIKey: ABMZXQIJEDEIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1017791-37-5
• MDL Number: MFCD09972061
• PubChem SID: 160991923
• PubChem CID: 25219434

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6921291
• LogD (pH = 7.4): 0.6921291
• Log P: 0.6921291
• Molar Refractivity: 62.7253 cm^3
• Polarizability: 25.017841 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false