4-(N-methylthiophene-2-sulfonamido)butanoic acid

• ChemBase ID: 252866
• Molecular Formular: C9H13NO4S2
• Molecular Mass: 263.33382
• Monoisotopic Mass: 263.0285999
• SMILES: S(=O)(=O)(c1sccc1)N(CCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCN(S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C9H13NO4S2/c1-10(6-2-4-8(11)12)16(13,14)9-5-3-7-15-9/h3,5,7H,2,4,6H2,1H3,(H,11,12)
• InChIKey: ILEQUZALEBCGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(N-methylthiophene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-(N-methylthiophene-2-sulfonamido)butanoic acid
• Synonyms: 4-[methyl(thien-2-ylsulfonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD08691195
• PubChem SID: 164308776
• PubChem CID: 16227473

CALCULATED PROPERTIES

• Acid pKa: 3.7994168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.726035
• LogD (pH = 7.4): -2.2859263
• Log P: 0.9767239
• Molar Refractivity: 59.814 cm^3
• Polarizability: 24.174961 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%