3-bromo-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 616436
• Molecular Formular: C12H14BrNO5S
• Molecular Mass: 364.21226
• Monoisotopic Mass: 362.97760555
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)Br)NCC1OCCC1
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)NCC1CCCO1)C(=O)O
• InChI: InChI=1S/C12H14BrNO5S/c13-9-4-8(12(15)16)5-11(6-9)20(17,18)14-7-10-2-1-3-19-10/h4-6,10,14H,1-3,7H2,(H,15,16)
• InChIKey: ZARANOWLGWMYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-bromo-5-[(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 3-bromo-5-{[(tetrahydrofuran-2-ylmethyl)amino]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6028023
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24480775
• LogD (pH = 7.4): -1.6969473
• Log P: 1.6478772
• Molar Refractivity: 76.2463 cm^3
• Polarizability: 30.187824 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -3.77
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4