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

• ChemBase ID: 245358
• Molecular Formular: C8H6ClNO4S
• Molecular Mass: 247.65554
• Monoisotopic Mass: 246.97060636
• SMILES: S(=O)(=O)(c1cc2c(OC(=O)NC2)cc1)Cl
• Canonical SMILES: O=C1NCc2c(O1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO4S/c9-15(12,13)6-1-2-7-5(3-6)4-10-8(11)14-7/h1-3H,4H2,(H,10,11)
• InChIKey: BFJZXQYCVVUZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144046
• PubChem SID: 164301268
• PubChem CID: 71757695

CALCULATED PROPERTIES

• Acid pKa: 14.542402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1681677
• LogD (pH = 7.4): 1.1681676
• Log P: 1.1681677
• Molar Refractivity: 53.5126 cm^3
• Polarizability: 21.391417 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.985

Product Information

• Purity: 95%