3-(3-bromophenyl)-2-(1,1-dioxo-1λ6-thiolan-3-yl)propanoic acid

• ChemBase ID: 278416
• Molecular Formular: C13H15BrO4S
• Molecular Mass: 347.2248
• Monoisotopic Mass: 345.98744196
• SMILES: S1(=O)(=O)CC(C(C(=O)O)Cc2cc(Br)ccc2)CC1
• Canonical SMILES: OC(=O)C(C1CCS(=O)(=O)C1)Cc1cccc(c1)Br
• InChI: InChI=1S/C13H15BrO4S/c14-11-3-1-2-9(6-11)7-12(13(15)16)10-4-5-19(17,18)8-10/h1-3,6,10,12H,4-5,7-8H2,(H,15,16)
• InChIKey: JXNFFYMTEVUTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)propanoic acid
• IUPAC Traditional name: 3-(3-bromophenyl)-2-(1,1-dioxo-1λ^6-thiolan-3-yl)propanoic acid
• Synonyms: 3-(3-bromophenyl)-2-(1,1-dioxo-1$l^{6}-thiolan-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD12604826
• PubChem SID: 164334326
• PubChem CID: 54594879

CALCULATED PROPERTIES

• Acid pKa: 3.2921321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40170354
• LogD (pH = 7.4): -1.6391399
• Log P: 1.7886155
• Molar Refractivity: 75.5393 cm^3
• Polarizability: 30.111326 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.858

Product Information

• Purity: 95%