2-[6-(dimethylsulfamoyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]acetic acid

• ChemBase ID: 12461
• Molecular Formular: C12H13NO6S
• Molecular Mass: 299.29972
• Monoisotopic Mass: 299.04635814
• SMILES: c1(cc2c(cc1)C(=O)OC2CC(=O)O)S(=O)(=O)N(C)C
• Canonical SMILES: OC(=O)CC1OC(=O)c2c1cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H13NO6S/c1-13(2)20(17,18)7-3-4-8-9(5-7)10(6-11(14)15)19-12(8)16/h3-5,10H,6H2,1-2H3,(H,14,15)
• InChIKey: YGCQLOWUVYDHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(dimethylsulfamoyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]acetic acid
• IUPAC Traditional name: [6-(dimethylsulfamoyl)-3-oxo-1H-2-benzofuran-1-yl]acetic acid
• Synonyms: (6-Dimethylsulfamoyl-3-oxo-1,3-dihydro-isobenzofuran-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD00423679
• PubChem SID: 160975768
• PubChem CID: 647035

CALCULATED PROPERTIES

• Acid pKa: 3.1093173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0058928
• LogD (pH = 7.4): -3.1039867
• Log P: 0.3560961
• Molar Refractivity: 69.0434 cm^3
• Polarizability: 27.357044 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false