methyl 2-(chlorosulfonyl)-5-methoxybenzoate

• ChemBase ID: 243953
• Molecular Formular: C9H9ClO5S
• Molecular Mass: 264.68276
• Monoisotopic Mass: 263.98592207
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO5S/c1-14-6-3-4-8(16(10,12)13)7(5-6)9(11)15-2/h3-5H,1-2H3
• InChIKey: SMMSYONJPKXKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chlorosulfonyl)-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-(chlorosulfonyl)-5-methoxybenzoate
• Synonyms: methyl 2-(chlorosulfonyl)-5-methoxybenzoate

Database IDs

• MDL Number: MFCD16046401
• PubChem SID: 164299863
• PubChem CID: 12381488

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: 23.483673 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.313

Product Information

• Purity: 95%