3-[(4-bromobenzenesulfonyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 281405
• Molecular Formular: C12H9BrO5S
• Molecular Mass: 345.16586
• Monoisotopic Mass: 343.93540639
• SMILES: S(=O)(=O)(Cc1c(C(=O)O)occ1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Cc1ccoc1C(=O)O
• InChI: InChI=1S/C12H9BrO5S/c13-9-1-3-10(4-2-9)19(16,17)7-8-5-6-18-11(8)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: CCUBBIMTIAJNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromobenzenesulfonyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 3-[(4-bromobenzenesulfonyl)methyl]furan-2-carboxylic acid
• Synonyms: 3-{[(4-bromobenzene)sulfonyl]methyl}furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD12654875
• PubChem SID: 180666936
• PubChem CID: 43345318

CALCULATED PROPERTIES

• Acid pKa: 3.083989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2086559
• LogD (pH = 7.4): -1.286932
• Log P: 2.1767988
• Molar Refractivity: 71.8611 cm^3
• Polarizability: 28.163767 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%