methyl 3-(chlorosulfonyl)-5-iodobenzoate

• ChemBase ID: 245133
• Molecular Formular: C8H6ClIO4S
• Molecular Mass: 360.55331
• Monoisotopic Mass: 359.87200535
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)cc(c1)I)Cl
• Canonical SMILES: COC(=O)c1cc(I)cc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClIO4S/c1-14-8(11)5-2-6(10)4-7(3-5)15(9,12)13/h2-4H,1H3
• InChIKey: BGULWIKQSCOSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-5-iodobenzoate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-5-iodobenzoate
• Synonyms: methyl 3-(chlorosulfonyl)-5-iodobenzoate

Database IDs

• MDL Number: MFCD12169490
• PubChem SID: 164301043
• PubChem CID: 43436759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8519702
• LogD (pH = 7.4): 2.8519702
• Log P: 2.8519702
• Molar Refractivity: 65.64 cm^3
• Polarizability: 26.335066 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.262

Product Information

• Purity: 95%