2-(1,3-dihydro-2-benzofuran-5-sulfonamido)acetic acid

• ChemBase ID: 268154
• Molecular Formular: C10H11NO5S
• Molecular Mass: 257.26304
• Monoisotopic Mass: 257.03579346
• SMILES: S(=O)(=O)(c1cc2c(cc1)COC2)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)COC2
• InChI: InChI=1S/C10H11NO5S/c12-10(13)4-11-17(14,15)9-2-1-7-5-16-6-8(7)3-9/h1-3,11H,4-6H2,(H,12,13)
• InChIKey: HSFRMYSRFFROKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dihydro-2-benzofuran-5-sulfonamido)acetic acid
• IUPAC Traditional name: 1,3-dihydro-2-benzofuran-5-sulfonamidoacetic acid
• Synonyms: 2-(1,3-dihydro-2-benzofuran-5-sulfonamido)acetic acid

Database IDs

• MDL Number: MFCD16622059
• PubChem SID: 164324064
• PubChem CID: 47003239

CALCULATED PROPERTIES

• Acid pKa: 2.816859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.718272
• LogD (pH = 7.4): -3.5855455
• Log P: -0.09206
• Molar Refractivity: 59.3189 cm^3
• Polarizability: 23.587831 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.172

Product Information

• Purity: 95%