2-(5-bromothiophene-2-sulfonamido)acetic acid

• ChemBase ID: 266990
• Molecular Formular: C6H6BrNO4S2
• Molecular Mass: 300.15014
• Monoisotopic Mass: 298.89216168
• SMILES: S(=O)(=O)(c1sc(cc1)Br)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(s1)Br
• InChI: InChI=1S/C6H6BrNO4S2/c7-4-1-2-6(13-4)14(11,12)8-3-5(9)10/h1-2,8H,3H2,(H,9,10)
• InChIKey: GJBPQYHRQFWZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophene-2-sulfonamido)acetic acid
• IUPAC Traditional name: 5-bromothiophene-2-sulfonamidoacetic acid
• Synonyms: 2-(5-bromothiophene-2-sulfonamido)acetic acid

Database IDs

• MDL Number: MFCD03834404
• PubChem SID: 164322900
• PubChem CID: 3242956

CALCULATED PROPERTIES

• Polarizability: 21.88419 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.2636566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8966134
• LogD (pH = 7.4): -2.421035
• Log P: 1.1621225
• Molar Refractivity: 52.2456 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%