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

• ChemBase ID: 101207
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1cc2N(CCOc2cc1)C)Cl
• Canonical SMILES: CN1CCOc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10ClNO3S/c1-11-4-5-14-9-3-2-7(6-8(9)11)15(10,12)13/h2-3,6H,4-5H2,1H3
• InChIKey: LHMOALYDXXCXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 892948-94-6
• MDL Number: MFCD10700049
• PubChem SID: 162087516
• PubChem CID: 43811036

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6983963
• LogD (pH = 7.4): 1.6983964
• Log P: 1.6983964
• Molar Refractivity: 59.175 cm^3
• Polarizability: 23.06366 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%