6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 50761
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: S(=O)(=O)(c1cc2NCCOc2cc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc2c(c1)NCCO2
• InChI: InChI=1S/C10H13NO3S/c1-2-15(12,13)8-3-4-10-9(7-8)11-5-6-14-10/h3-4,7,11H,2,5-6H2,1H3
• InChIKey: XKOPINAJTBBCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 6-(ethanesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
• Synonyms: 6-(Ethylsulfonyl)-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD14581658
• PubChem SID: 162055524
• PubChem CID: 45588431

CALCULATED PROPERTIES

• Acid pKa: 17.294855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46368623
• LogD (pH = 7.4): 0.46610254
• Log P: 0.46613345
• Molar Refractivity: 59.4152 cm^3
• Polarizability: 22.9503 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 50 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%