2-(3,4-dimethoxybenzenesulfonamido)acetic acid

• ChemBase ID: 249985
• Molecular Formular: C10H13NO6S
• Molecular Mass: 275.27832
• Monoisotopic Mass: 275.04635814
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)OC)NCC(=O)O
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C10H13NO6S/c1-16-8-4-3-7(5-9(8)17-2)18(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)
• InChIKey: FMMNLVAUUSTYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxybenzenesulfonamido)acetic acid
• IUPAC Traditional name: 3,4-dimethoxybenzenesulfonamidoacetic acid
• Synonyms: {[(3,4-dimethoxyphenyl)sulfonyl]amino}acetic acid

Database IDs

• CAS Number: 93129-41-0
• MDL Number: MFCD04127165
• PubChem SID: 164305895
• PubChem CID: 893960

CALCULATED PROPERTIES

• Acid pKa: 2.5507214
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8828063
• LogD (pH = 7.4): -3.5440805
• Log P: -0.034406573
• Molar Refractivity: 62.1236 cm^3
• Polarizability: 25.030624 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 175°C
• Hydrophobicity(logP): 0.67

Product Information

• Purity: 95%