methyl 3-(chlorosulfonyl)-4-methoxybenzoate

• ChemBase ID: 88723
• Molecular Formular: C9H9ClO5S
• Molecular Mass: 264.68276
• Monoisotopic Mass: 263.98592207
• SMILES: O(C(=O)c1cc(c(cc1)OC)S(=O)(=O)Cl)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)S(=O)(=O)Cl)OC
• InChI: InChI=1S/C9H9ClO5S/c1-14-7-4-3-6(9(11)15-2)5-8(7)16(10,12)13/h3-5H,1-2H3
• InChIKey: FKAIQWMEWVOGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-4-methoxybenzoate
• Synonyms: 2-(Chlorosulphonyl)-4-(methoxycarbonyl)anisole; 2-Methoxy-5-(methoxycarbonyl)benzenesulphonyl chloride; Methyl 3-(chlorosulphonyl)-4-methoxybenzoate 90%; methyl 3-(chlorosulfonyl)-4-methoxybenzoate

Database IDs

• CAS Number: 192323-12-9
• MDL Number: MFCD03407355
• PubChem SID: 162075642
• PubChem CID: 2794613

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: 23.4828 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C; 126-128°C
• Hydrophobicity(logP): 0.313

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%; 97%