methyl 2-(chlorosulfonyl)-4-methoxybenzoate

• ChemBase ID: 242226
• Molecular Formular: C9H9ClO5S
• Molecular Mass: 264.68276
• Monoisotopic Mass: 263.98592207
• SMILES: S(=O)(=O)(c1c(C(=O)OC)ccc(c1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)Cl)C(=O)OC
• InChI: InChI=1S/C9H9ClO5S/c1-14-6-3-4-7(9(11)15-2)8(5-6)16(10,12)13/h3-5H,1-2H3
• InChIKey: OJRCIKNACBOQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chlorosulfonyl)-4-methoxybenzoate
• IUPAC Traditional name: methyl 2-(chlorosulfonyl)-4-methoxybenzoate
• Synonyms: methyl 2-(chlorosulfonyl)-4-methoxybenzoate

Database IDs

• MDL Number: MFCD09746479
• PubChem SID: 164298136
• PubChem CID: 13769571

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7653545
• LogD (pH = 7.4): 1.7653545
• Log P: 1.7653545
• Molar Refractivity: 58.7407 cm^3
• Polarizability: 23.483778 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.313

Product Information

• Purity: 95%