3-(4-bromo-5-sulfamoylthiophen-2-yl)propanoic acid

• ChemBase ID: 284330
• Molecular Formular: C7H8BrNO4S2
• Molecular Mass: 314.17672
• Monoisotopic Mass: 312.90781174
• SMILES: c1(S(=O)(=O)N)c(cc(s1)CCC(=O)O)Br
• Canonical SMILES: OC(=O)CCc1cc(c(s1)S(=O)(=O)N)Br
• InChI: InChI=1S/C7H8BrNO4S2/c8-5-3-4(1-2-6(10)11)14-7(5)15(9,12)13/h3H,1-2H2,(H,10,11)(H2,9,12,13)
• InChIKey: MAPIDMJJIHRIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-5-sulfamoylthiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-bromo-5-sulfamoylthiophen-2-yl)propanoic acid
• Synonyms: 3-(4-bromo-5-sulfamoylthiophen-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD20502132
• PubChem SID: 180669861
• PubChem CID: 54595956

CALCULATED PROPERTIES

• Acid pKa: 2.8888786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0552474
• LogD (pH = 7.4): -2.0952857
• Log P: 1.5092235
• Molar Refractivity: 57.9511 cm^3
• Polarizability: 23.63486 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.44

Product Information

• Purity: 95%