2-[6-(chlorosulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetic acid

• ChemBase ID: 254229
• Molecular Formular: C10H8ClNO6S
• Molecular Mass: 305.69162
• Monoisotopic Mass: 304.97608566
• SMILES: N1(c2cc(S(=O)(=O)Cl)ccc2OCC1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)COc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8ClNO6S/c11-19(16,17)6-1-2-8-7(3-6)12(4-10(14)15)9(13)5-18-8/h1-3H,4-5H2,(H,14,15)
• InChIKey: GCYDPWWJKFVCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(chlorosulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetic acid
• IUPAC Traditional name: [6-(chlorosulfonyl)-3-oxo-2H-1,4-benzoxazin-4-yl]acetic acid
• Synonyms: [6-(chlorosulfonyl)-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]acetic acid

Database IDs

• MDL Number: MFCD09809689
• PubChem SID: 164310139
• PubChem CID: 18071373

CALCULATED PROPERTIES

• Acid pKa: 2.6432462
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7307222
• LogD (pH = 7.4): -3.461509
• Log P: 0.042966347
• Molar Refractivity: 64.2198 cm^3
• Polarizability: 25.722666 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.009

Product Information

• Purity: 95%