1-[(5-bromothiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 76830
• Molecular Formular: C9H10BrNO4S2
• Molecular Mass: 340.214
• Monoisotopic Mass: 338.92346181
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1ccc(s1)Br
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc(s1)Br
• InChI: InChI=1S/C9H10BrNO4S2/c10-7-3-4-8(16-7)17(14,15)11-5-1-2-6(11)9(12)13/h3-4,6H,1-2,5H2,(H,12,13)
• InChIKey: BPZROJBFWUPMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-bromothiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(5-bromothiophen-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(5-Bromothien-2-yl)sulphonyl]pyrrolidine-2-carboxylic acid; 1-[(5-bromothien-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03197013
• PubChem SID: 162041732
• PubChem CID: 3236281

CALCULATED PROPERTIES

• Acid pKa: 2.5376449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8551481
• LogD (pH = 7.4): -1.5061972
• Log P: 2.0035522
• Molar Refractivity: 64.4286 cm^3
• Polarizability: 26.55345 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.222

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%