5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

• ChemBase ID: 309477
• Molecular Formular: C8H6ClNO4S
• Molecular Mass: 247.65554
• Monoisotopic Mass: 246.97060636
• SMILES: S(=O)(=O)(c1cc2oc(=O)[nH]c2cc1C)Cl
• Canonical SMILES: Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO4S/c1-4-2-5-6(14-8(11)10-5)3-7(4)15(9,12)13/h2-3H,1H3,(H,10,11)
• InChIKey: YXMVUZPGYIFYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
• Synonyms: 5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonyl chloride

Database IDs

• CAS Number: 1227465-58-8
• MDL Number: MFCD16556154

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7912694
• LogD (pH = 7.4): 1.7849207
• Log P: 1.7913511
• Molar Refractivity: 55.4996 cm^3
• Polarizability: 21.315601 Å^3
• Polar Surface Area: 72.47 Å^2