5-(dimethylsulfamoyl)-2-iodobenzoic acid

• ChemBase ID: 259721
• Molecular Formular: C9H10INO4S
• Molecular Mass: 355.14947
• Monoisotopic Mass: 354.93752681
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)I)N(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1I)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H10INO4S/c1-11(2)16(14,15)6-3-4-8(10)7(5-6)9(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: LHJQLURGRCULNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-2-iodobenzoic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2-iodobenzoic acid
• Synonyms: 5-(dimethylsulfamoyl)-2-iodobenzoic acid

Database IDs

• MDL Number: MFCD09048286
• PubChem SID: 164315631
• PubChem CID: 16775855

CALCULATED PROPERTIES

• Acid pKa: 2.9659145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.88038266
• LogD (pH = 7.4): -1.8653444
• Log P: 1.6131561
• Molar Refractivity: 68.628 cm^3
• Polarizability: 27.072735 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%