2-[3-(cyclooctylsulfamoyl)phenyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 263781
• Molecular Formular: C18H22N2O4S2
• Molecular Mass: 394.50828
• Monoisotopic Mass: 394.10209919
• SMILES: S(=O)(=O)(NC1CCCCCCC1)c1cc(c2nc(cs2)C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1csc(n1)c1cccc(c1)S(=O)(=O)NC1CCCCCCC1
• InChI: InChI=1S/C18H22N2O4S2/c21-18(22)16-12-25-17(19-16)13-7-6-10-15(11-13)26(23,24)20-14-8-4-2-1-3-5-9-14/h6-7,10-12,14,20H,1-5,8-9H2,(H,21,22)
• InChIKey: DXDVVOQDRGLGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(cyclooctylsulfamoyl)phenyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[3-(cyclooctylsulfamoyl)phenyl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[3-(cyclooctylsulfamoyl)phenyl]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD13196166
• PubChem SID: 164319691
• PubChem CID: 45792418

CALCULATED PROPERTIES

• Acid pKa: 3.176659
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9168236
• LogD (pH = 7.4): 0.7673944
• Log P: 4.2183566
• Molar Refractivity: 110.523 cm^3
• Polarizability: 40.051277 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.064

Product Information

• Purity: 95%