3-(thiophene-2-sulfonamido)propanoic acid

• ChemBase ID: 233796
• Molecular Formular: C7H9NO4S2
• Molecular Mass: 235.28066
• Monoisotopic Mass: 234.99729977
• SMILES: S(=O)(=O)(c1sccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C7H9NO4S2/c9-6(10)3-4-8-14(11,12)7-2-1-5-13-7/h1-2,5,8H,3-4H2,(H,9,10)
• InChIKey: PGHCOXJSXMMPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophene-2-sulfonamido)propanoic acid
• IUPAC Traditional name: 3-(thiophene-2-sulfonamido)propanoic acid
• Synonyms: 3-[(thien-2-ylsulfonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD04623545
• PubChem SID: 164289706
• PubChem CID: 758997

CALCULATED PROPERTIES

• Acid pKa: 3.4969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5304583
• LogD (pH = 7.4): -2.9268856
• Log P: 0.4643866
• Molar Refractivity: 50.1623 cm^3
• Polarizability: 20.550365 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 0.681

Product Information

• Purity: 95%