2-[N-(furan-2-ylmethyl)benzenesulfonamido]acetic acid

• ChemBase ID: 10937
• Molecular Formular: C13H13NO5S
• Molecular Mass: 295.31102
• Monoisotopic Mass: 295.05144352
• SMILES: c1cc(oc1)CN(S(=O)(=O)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C13H13NO5S/c15-13(16)10-14(9-11-5-4-8-19-11)20(17,18)12-6-2-1-3-7-12/h1-8H,9-10H2,(H,15,16)
• InChIKey: CJROUZFQNICTKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(furan-2-ylmethyl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: [N-(furan-2-ylmethyl)benzenesulfonamido]acetic acid
• Synonyms: (Benzenesulfonylfuran-2-ylmethylamino)-acetic acid

Database IDs

• CAS Number: 337494-85-6
• MDL Number: MFCD01900810
• PubChem SID: 160974244
• PubChem CID: 716043

CALCULATED PROPERTIES

• Acid pKa: 3.4036546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7947472
• LogD (pH = 7.4): -2.1126573
• Log P: 1.2893318
• Molar Refractivity: 71.0974 cm^3
• Polarizability: 28.196764 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false