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

• ChemBase ID: 240283
• Molecular Formular: C12H10BrNO5S
• Molecular Mass: 360.1805
• Monoisotopic Mass: 358.94630543
• 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/C12H10BrNO5S/c13-11-4-3-9(6-10(11)12(15)16)20(17,18)14-7-8-2-1-5-19-8/h1-6,14H,7H2,(H,15,16)
• InChIKey: LJVJSBNHQVCYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06359552
• PubChem SID: 164296193
• PubChem CID: 2526874

CALCULATED PROPERTIES

• Acid pKa: 2.917327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5233159
• LogD (pH = 7.4): -1.4719105
• Log P: 2.014008
• Molar Refractivity: 74.9951 cm^3
• Polarizability: 29.331268 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.405

Product Information

• Purity: 95%