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

• ChemBase ID: 245355
• Molecular Formular: C9H8ClNO4S
• Molecular Mass: 261.68212
• Monoisotopic Mass: 260.98625642
• SMILES: S(=O)(=O)(c1cc2c(OC(=O)N(C2)C)cc1)Cl
• Canonical SMILES: O=C1Oc2ccc(cc2CN1C)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO4S/c1-11-5-6-4-7(16(10,13)14)2-3-8(6)15-9(11)12/h2-4H,5H2,1H3
• InChIKey: KWWOYMZGHAYEAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144043
• PubChem SID: 164301265
• PubChem CID: 71757692

CALCULATED PROPERTIES

• Polarizability: 23.203148 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3918437
• LogD (pH = 7.4): 1.3918437
• Log P: 1.3918437
• Molar Refractivity: 58.4093 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.649

Product Information

• Purity: 95%