3-(4-bromo-5-sulfamoylthiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 284332
• Molecular Formular: C7H6BrNO4S2
• Molecular Mass: 312.16084
• Monoisotopic Mass: 310.89216168
• SMILES: c1(S(=O)(=O)N)c(cc(s1)/C=C/C(=O)O)Br
• Canonical SMILES: OC(=O)/C=C/c1cc(c(s1)S(=O)(=O)N)Br
• InChI: InChI=1S/C7H6BrNO4S2/c8-5-3-4(1-2-6(10)11)14-7(5)15(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: SRFZPETUBAUHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502134
• PubChem SID: 180669863
• PubChem CID: 54595958

CALCULATED PROPERTIES

• Acid pKa: 2.4131973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3647751
• LogD (pH = 7.4): -2.0083704
• Log P: 1.589747
• Molar Refractivity: 58.8904 cm^3
• Polarizability: 23.44232 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.776

Product Information

• Purity: 95%