6-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 238539
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(c1cc2NCCOc2cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc2c(c1)NCCO2
• InChI: InChI=1S/C9H11NO3S/c1-14(11,12)7-2-3-9-8(6-7)10-4-5-13-9/h2-3,6,10H,4-5H2,1H3
• InChIKey: QHVACRHIDUXKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22019097
• PubChem SID: 164294449
• PubChem CID: 71756188

CALCULATED PROPERTIES

• Acid pKa: 17.301483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.045337915
• LogD (pH = 7.4): -0.04289496
• Log P: -0.042863723
• Molar Refractivity: 54.7496 cm^3
• Polarizability: 21.119368 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.783

Product Information

• Purity: 95%