2-bromo-4-[(ethoxymethanethioyl)sulfanyl]benzoic acid

• ChemBase ID: 162871
• Molecular Formular: C10H9BrO3S2
• Molecular Mass: 321.21066
• Monoisotopic Mass: 319.91764815
• SMILES: c1(ccc(cc1Br)SC(=S)OCC)C(=O)O
• Canonical SMILES: CCOC(=S)Sc1ccc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C10H9BrO3S2/c1-2-14-10(15)16-6-3-4-7(9(12)13)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: XZYWXUHGKNWEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-[(ethoxymethanethioyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-bromo-4-[(ethoxymethanethioyl)sulfanyl]benzoic acid
• Synonyms: 2-Bromo-4-[(ethoxythioxomethyl)thio]benzoic Acid; 2-Bromo-4-(ethoxycarbonylthio)-4-thiobenzoic Acid

Database IDs

• CAS Number: 1076199-58-0
• PubChem SID: 162257006
• PubChem CID: 29974918

CALCULATED PROPERTIES

• Acid pKa: 3.1327457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0071602
• LogD (pH = 7.4): 0.8908224
• Log P: 4.3473654
• Molar Refractivity: 72.8758 cm^3
• Polarizability: 28.224323 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid