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

• ChemBase ID: 239544
• Molecular Formular: C12H14BrNO5S
• Molecular Mass: 364.21226
• Monoisotopic Mass: 362.97760555
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)NCC1OCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1Br)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C12H14BrNO5S/c13-11-4-3-9(6-10(11)12(15)16)20(17,18)14-7-8-2-1-5-19-8/h3-4,6,8,14H,1-2,5,7H2,(H,15,16)
• InChIKey: VIUSQQLCOZSWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655220
• PubChem SID: 164295454
• PubChem CID: 4868374

CALCULATED PROPERTIES

• Acid pKa: 2.9174478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8893374
• LogD (pH = 7.4): -1.8379622
• Log P: 1.6478772
• Molar Refractivity: 76.2463 cm^3
• Polarizability: 30.190325 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.088

Product Information

• Purity: 95%