5-[(furan-2-ylmethyl)sulfamoyl]-2-methylbenzoic acid

• ChemBase ID: 240728
• Molecular Formular: C13H13NO5S
• Molecular Mass: 295.31102
• Monoisotopic Mass: 295.05144352
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NCc1occc1
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C13H13NO5S/c1-9-4-5-11(7-12(9)13(15)16)20(17,18)14-8-10-3-2-6-19-10/h2-7,14H,8H2,1H3,(H,15,16)
• InChIKey: KFEKRAITVQJBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363747
• PubChem SID: 164296638
• PubChem CID: 2555975

CALCULATED PROPERTIES

• Acid pKa: 3.6263065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11130144
• LogD (pH = 7.4): -1.5753738
• Log P: 1.7586768
• Molar Refractivity: 72.4135 cm^3
• Polarizability: 28.097841 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.275

Product Information

• Purity: 95%