2-[N-(furan-2-ylmethyl)4-methylbenzenesulfonamido]acetic acid

• ChemBase ID: 238247
• Molecular Formular: C14H15NO5S
• Molecular Mass: 309.3376
• Monoisotopic Mass: 309.06709359
• SMILES: S(=O)(=O)(N(CC(=O)O)Cc1occc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccco1
• InChI: InChI=1S/C14H15NO5S/c1-11-4-6-13(7-5-11)21(18,19)15(10-14(16)17)9-12-3-2-8-20-12/h2-8H,9-10H2,1H3,(H,16,17)
• InChIKey: CXRHKIFNOLZTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(furan-2-ylmethyl)4-methylbenzenesulfonamido]acetic acid
• IUPAC Traditional name: [N-(furan-2-ylmethyl)4-methylbenzenesulfonamido]acetic acid
• Synonyms: {(2-furylmethyl)[(4-methylphenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD06655139
• PubChem SID: 164294157
• PubChem CID: 3825079

CALCULATED PROPERTIES

• Acid pKa: 3.5309963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15910274
• LogD (pH = 7.4): -1.5631418
• Log P: 1.8027532
• Molar Refractivity: 76.1386 cm^3
• Polarizability: 29.949791 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%