ethyl 5-(chlorosulfonyl)-2-iodobenzoate

• ChemBase ID: 269171
• Molecular Formular: C9H8ClIO4S
• Molecular Mass: 374.57989
• Monoisotopic Mass: 373.88765542
• SMILES: S(=O)(=O)(c1cc(C(=O)OCC)c(cc1)I)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1I)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClIO4S/c1-2-15-9(12)7-5-6(16(10,13)14)3-4-8(7)11/h3-5H,2H2,1H3
• InChIKey: VGCZWVUFKGULJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chlorosulfonyl)-2-iodobenzoate
• IUPAC Traditional name: ethyl 5-(chlorosulfonyl)-2-iodobenzoate
• Synonyms: ethyl 5-(chlorosulfonyl)-2-iodobenzoate

Database IDs

• MDL Number: MFCD12169505
• PubChem SID: 164325081
• PubChem CID: 43436781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2087781
• LogD (pH = 7.4): 3.2087781
• Log P: 3.2087781
• Molar Refractivity: 70.3886 cm^3
• Polarizability: 28.124651 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.311

Product Information

• Purity: 95%