2-amino-4-(ethanesulfonyl)benzoic acid

• ChemBase ID: 238605
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1cc(c(C(=O)O)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C9H11NO4S/c1-2-15(13,14)6-3-4-7(9(11)12)8(10)5-6/h3-5H,2,10H2,1H3,(H,11,12)
• InChIKey: OPCPLEYKENSCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(ethanesulfonyl)benzoic acid
• IUPAC Traditional name: 2-amino-4-(ethanesulfonyl)benzoic acid
• Synonyms: 2-amino-4-(ethanesulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD22375420
• PubChem SID: 164294515
• PubChem CID: 21667209

CALCULATED PROPERTIES

• Acid pKa: 4.2031317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5250888
• LogD (pH = 7.4): -2.2373478
• Log P: 0.8012085
• Molar Refractivity: 56.6838 cm^3
• Polarizability: 21.71184 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.705

Product Information

• Purity: 95%