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

• ChemBase ID: 19185
• Molecular Formular: C8H6ClNO4S
• Molecular Mass: 247.65554
• Monoisotopic Mass: 246.97060636
• SMILES: S(=O)(=O)(c1cc2NC(=O)COc2cc1)Cl
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO4S/c9-15(12,13)5-1-2-7-6(3-5)10-8(11)4-14-7/h1-3H,4H2,(H,10,11)
• InChIKey: CGTCULUUVYBAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonyl chloride
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1,4-benzoxazine-6-sulfonyl chloride
• Synonyms: 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonyl chloride; 6-Chlorosulphonyl-3-oxo-1,4-benzoxazine; 3,4-Dihydro-3-oxo-2H-1,4-benzoxazine-6-sulphonyl chloride; 3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-sulfonyl chloride

Database IDs

• CAS Number: 31794-45-3
• MDL Number: MFCD05664887
• PubChem SID: 160982492
• PubChem CID: 5200229

CALCULATED PROPERTIES

• Acid pKa: 11.361167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7009164
• LogD (pH = 7.4): 0.7008718
• Log P: 0.70091695
• Molar Refractivity: 55.0193 cm^3
• Polarizability: 21.390621 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C; 177.5-178.5°C
• Hydrophobicity(logP): -1.1

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%