5-(dimethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid

• ChemBase ID: 237116
• Molecular Formular: C8H11NO5S2
• Molecular Mass: 265.30664
• Monoisotopic Mass: 265.00786446
• SMILES: c1(S(=O)(=O)N(C)C)sc(cc1OC)C(=O)O
• Canonical SMILES: COc1cc(sc1S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C8H11NO5S2/c1-9(2)16(12,13)8-5(14-3)4-6(15-8)7(10)11/h4H,1-3H3,(H,10,11)
• InChIKey: YKLATMPRWJAJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid
• Synonyms: 5-(dimethylsulfamoyl)-4-methoxythiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD22391926
• PubChem SID: 164293026
• PubChem CID: 71755867

CALCULATED PROPERTIES

• Acid pKa: 3.2216332
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6515292
• LogD (pH = 7.4): -2.836141
• Log P: 0.6054177
• Molar Refractivity: 57.7785 cm^3
• Polarizability: 23.105173 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.58

Product Information

• Purity: 95%