2,6-dichloro-3-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 272864
• Molecular Formular: C10H11Cl2NO5S
• Molecular Mass: 328.16904
• Monoisotopic Mass: 326.97349882
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)Cl)Cl)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(c(c1Cl)C(=O)O)Cl
• InChI: InChI=1S/C10H11Cl2NO5S/c1-18-5-4-13-19(16,17)7-3-2-6(11)8(9(7)12)10(14)15/h2-3,13H,4-5H2,1H3,(H,14,15)
• InChIKey: STKGVHURXXSTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 2,6-dichloro-3-[(2-methoxyethyl)sulfamoyl]benzoic acid

Database IDs

• MDL Number: MFCD12443901
• PubChem SID: 164328774
• PubChem CID: 29770213

CALCULATED PROPERTIES

• Acid pKa: 1.7856399
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6898608
• LogD (pH = 7.4): -1.92887
• Log P: 1.6216494
• Molar Refractivity: 71.0219 cm^3
• Polarizability: 28.276445 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.401

Product Information

• Purity: 95%