5-(2-methanesulfonamidoethyl)thiophene-2-carboxylic acid

• ChemBase ID: 251832
• Molecular Formular: C8H11NO4S2
• Molecular Mass: 249.30724
• Monoisotopic Mass: 249.01294984
• SMILES: S(=O)(=O)(NCCc1sc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(s1)CCNS(=O)(=O)C
• InChI: InChI=1S/C8H11NO4S2/c1-15(12,13)9-5-4-6-2-3-7(14-6)8(10)11/h2-3,9H,4-5H2,1H3,(H,10,11)
• InChIKey: IZKPZAYMWQXUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methanesulfonamidoethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(2-methanesulfonamidoethyl)thiophene-2-carboxylic acid
• Synonyms: 5-{2-[(methylsulfonyl)amino]ethyl}thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD07838332
• PubChem SID: 164307742
• PubChem CID: 16227026

CALCULATED PROPERTIES

• Acid pKa: 3.3377924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7424681
• LogD (pH = 7.4): -3.0133832
• Log P: 0.40446457
• Molar Refractivity: 56.3718 cm^3
• Polarizability: 22.361626 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.736

Product Information

• Purity: 95%