methyl 2-[4-(chlorosulfonyl)phenoxy]acetate

• ChemBase ID: 258340
• Molecular Formular: C9H9ClO5S
• Molecular Mass: 264.68276
• Monoisotopic Mass: 263.98592207
• SMILES: S(=O)(=O)(c1ccc(OCC(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)COc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO5S/c1-14-9(11)6-15-7-2-4-8(5-3-7)16(10,12)13/h2-5H,6H2,1H3
• InChIKey: ISHZBFTYSQSGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(chlorosulfonyl)phenoxy]acetate
• IUPAC Traditional name: methyl 2-[4-(chlorosulfonyl)phenoxy]acetate
• Synonyms: methyl [4-(chlorosulfonyl)phenoxy]acetate

Database IDs

• MDL Number: MFCD08274832
• PubChem SID: 164314250
• PubChem CID: 22479292

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.385755
• LogD (pH = 7.4): 1.385755
• Log P: 1.385755
• Molar Refractivity: 57.5691 cm^3
• Polarizability: 23.505894 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): -0.293

Product Information

• Purity: 95%