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

• ChemBase ID: 274437
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1ccc(CC(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)Cc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c1-14-9(11)6-7-2-4-8(5-3-7)15(10,12)13/h2-5H,6H2,1H3
• InChIKey: MFNAEDWMLRNDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16084560
• PubChem SID: 164330347
• PubChem CID: 23388822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7031912
• LogD (pH = 7.4): 1.7031912
• Log P: 1.7031912
• Molar Refractivity: 56.3289 cm^3
• Polarizability: 22.760248 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.152

Product Information

• Purity: 95%