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

• ChemBase ID: 65968
• Molecular Formular: C8H4ClNO5S
• Molecular Mass: 261.63906
• Monoisotopic Mass: 260.94987091
• SMILES: S(=O)(=O)(c1cc2c(=O)oc(=O)[nH]c2cc1)Cl
• Canonical SMILES: O=c1oc(=O)c2c([nH]1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H4ClNO5S/c9-16(13,14)4-1-2-6-5(3-4)7(11)15-8(12)10-6/h1-3H,(H,10,12)
• InChIKey: YLRUKOOOADWBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16333889
• PubChem SID: 162031707
• PubChem CID: 22671618

CALCULATED PROPERTIES

• Acid pKa: 9.150166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4223188
• LogD (pH = 7.4): 1.4151435
• Log P: 1.4224112
• Molar Refractivity: 56.0205 cm^3
• Polarizability: 21.55715 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207 °C; 205-207°C
• Hydrophobicity(logP): -0.372

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%