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

• ChemBase ID: 685836
• Molecular Formular: C10H12BrNO5S
• Molecular Mass: 338.17498
• Monoisotopic Mass: 336.96195549
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)Br)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(Br)cc(c1)C(=O)O
• InChI: InChI=1S/C10H12BrNO5S/c1-17-3-2-12-18(15,16)9-5-7(10(13)14)4-8(11)6-9/h4-6,12H,2-3H2,1H3,(H,13,14)
• InChIKey: RZTNNWHXWNATJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6028078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71036696
• LogD (pH = 7.4): -2.1625042
• Log P: 1.1823127
• Molar Refractivity: 69.0351 cm^3
• Polarizability: 27.277592 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -3.58
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5