3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-sulfonyl chloride

• ChemBase ID: 247403
• Molecular Formular: C8H6ClNO4S
• Molecular Mass: 247.65554
• Monoisotopic Mass: 246.97060636
• SMILES: S(=O)(=O)(c1c2NC(=O)COc2ccc1)Cl
• Canonical SMILES: O=C1COc2c(N1)c(ccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO4S/c9-15(12,13)6-3-1-2-5-8(6)10-7(11)4-14-5/h1-3H,4H2,(H,10,11)
• InChIKey: RWYAGUXUOGGNGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-sulfonyl chloride
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1,4-benzoxazine-5-sulfonyl chloride
• Synonyms: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200107
• PubChem SID: 164303313
• PubChem CID: 55279077

CALCULATED PROPERTIES

• Acid pKa: 10.355077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3509113
• LogD (pH = 7.4): 1.3504596
• Log P: 1.350917
• Molar Refractivity: 55.0193 cm^3
• Polarizability: 21.393543 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): -1.1

Product Information

• Purity: 95%