methyl 4-[(4-bromophenyl)sulfanyl]butanoate

• ChemBase ID: 272240
• Molecular Formular: C11H13BrO2S
• Molecular Mass: 289.18872
• Monoisotopic Mass: 287.98196266
• SMILES: C(=O)(OC)CCCSc1ccc(Br)cc1
• Canonical SMILES: COC(=O)CCCSc1ccc(cc1)Br
• InChI: InChI=1S/C11H13BrO2S/c1-14-11(13)3-2-8-15-10-6-4-9(12)5-7-10/h4-7H,2-3,8H2,1H3
• InChIKey: OUPWZMKYZZQICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-bromophenyl)sulfanyl]butanoate
• IUPAC Traditional name: methyl 4-[(4-bromophenyl)sulfanyl]butanoate
• Synonyms: methyl 4-[(4-bromophenyl)sulfanyl]butanoate

Database IDs

• MDL Number: MFCD12168479
• PubChem SID: 164328150
• PubChem CID: 43378311

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.415989
• Log P: 3.415989
• Molar Refractivity: 66.797 cm^3
• Polarizability: 26.132362 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.415989

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.921

Product Information

• Purity: 95%