2-(2,5-dimethoxybenzenesulfonamido)acetic acid

• ChemBase ID: 249679
• Molecular Formular: C10H13NO6S
• Molecular Mass: 275.27832
• Monoisotopic Mass: 275.04635814
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)NCC(=O)O
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCC(=O)O)OC
• InChI: InChI=1S/C10H13NO6S/c1-16-7-3-4-8(17-2)9(5-7)18(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)
• InChIKey: YLNZXVFVJCUJEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxybenzenesulfonamido)acetic acid
• IUPAC Traditional name: 2,5-dimethoxybenzenesulfonamidoacetic acid
• Synonyms: {[(2,5-dimethoxyphenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD06008335
• PubChem SID: 164305589
• PubChem CID: 701118

CALCULATED PROPERTIES

• Acid pKa: 2.732996
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7329738
• LogD (pH = 7.4): -3.536866
• Log P: -0.034406573
• Molar Refractivity: 62.1236 cm^3
• Polarizability: 25.03143 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 185°C
• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%