4-amino-5-(ethanesulfonyl)-2-methoxybenzoic acid

• ChemBase ID: 34947
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: c1(S(=O)(=O)CC)cc(c(cc1N)OC)C(=O)O
• Canonical SMILES: COc1cc(N)c(cc1C(=O)O)S(=O)(=O)CC
• InChI: InChI=1S/C10H13NO5S/c1-3-17(14,15)9-4-6(10(12)13)8(16-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)
• InChIKey: OJVNCXHGGYYOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(ethanesulfonyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 4-amino-5-(ethanesulfonyl)-2-methoxybenzoic acid
• Synonyms: 4-Amino-5-(ethylsulfonyl)-2-methoxybenzoic acid; 4-Amino-5-(ethylsulfonyl)-2-methoxybenzoic Acid; 2-Methoxy-4-amino-5-ethylsulfonylbenzoic Acid

Database IDs

• CAS Number: 71675-87-1
• MDL Number: MFCD04973619
• PubChem SID: 160998254
• PubChem CID: 3018232

CALCULATED PROPERTIES

• Acid pKa: 4.106515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.41399
• LogD (pH = 7.4): -3.101294
• Log P: -0.006462781
• Molar Refractivity: 63.147 cm^3
• Polarizability: 24.269136 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Orange Solid
• Melting Point: 143-145°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false