ethyl 3-bromo-4-(chlorosulfonyl)benzoate

• ChemBase ID: 254902
• Molecular Formular: C9H8BrClO4S
• Molecular Mass: 327.57942
• Monoisotopic Mass: 325.90151942
• SMILES: S(=O)(=O)(c1c(cc(C(=O)OCC)cc1)Br)Cl
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8BrClO4S/c1-2-15-9(12)6-3-4-8(7(10)5-6)16(11,13)14/h3-5H,2H2,1H3
• InChIKey: ORRSZYNOLXITNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863420
• PubChem SID: 164310812
• PubChem CID: 42948507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0485864
• LogD (pH = 7.4): 3.0485864
• Log P: 3.0485864
• Molar Refractivity: 64.6489 cm^3
• Polarizability: 25.753803 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 1.531

Product Information

• Purity: 95%