ethyl 3-bromo-5-(chlorosulfonyl)-4-methoxybenzoate

• ChemBase ID: 236525
• Molecular Formular: C10H10BrClO5S
• Molecular Mass: 357.6054
• Monoisotopic Mass: 355.9120841
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)OCC)Br)OC)Cl
• Canonical SMILES: CCOC(=O)c1cc(Br)c(c(c1)S(=O)(=O)Cl)OC
• InChI: InChI=1S/C10H10BrClO5S/c1-3-17-10(13)6-4-7(11)9(16-2)8(5-6)18(12,14)15/h4-5H,3H2,1-2H3
• InChIKey: OUNCQJNECXLVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-5-(chlorosulfonyl)-4-methoxybenzoate
• IUPAC Traditional name: ethyl 3-bromo-5-(chlorosulfonyl)-4-methoxybenzoate
• Synonyms: ethyl 3-bromo-5-(chlorosulfonyl)-4-methoxybenzoate

Database IDs

• MDL Number: MFCD11979547
• PubChem SID: 164292435
• PubChem CID: 43381752

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8909152
• LogD (pH = 7.4): 2.8909152
• Log P: 2.8909152
• Molar Refractivity: 71.1121 cm^3
• Polarizability: 28.32288 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%