2-ethanesulfonamidobenzoic acid

• ChemBase ID: 51187
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C9H11NO4S/c1-2-15(13,14)10-8-6-4-3-5-7(8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
• InChIKey: KIQMGWWNNOSBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethanesulfonamidobenzoic acid
• IUPAC Traditional name: 2-ethanesulfonamidobenzoic acid
• Synonyms: 2-ethanesulfonamidobenzoic acid; 2-[(Ethylsulphonyl)amino]benzoic acid; 2-(Ethanesulphonylamino)benzoic acid

Database IDs

• CAS Number: 923248-03-7
• MDL Number: MFCD03411193
• PubChem SID: 162055950
• PubChem CID: 2773869

CALCULATED PROPERTIES

• Acid pKa: 3.5449853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4349766
• LogD (pH = 7.4): -2.8378317
• Log P: 0.5129651
• Molar Refractivity: 54.8698 cm^3
• Polarizability: 21.736435 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.077

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%