methyl 4-[(chlorosulfonyl)methyl]benzoate

• ChemBase ID: 90555
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(Cc1ccc(cc1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)CS(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h2-5H,6H2,1H3
• InChIKey: VTQZPLOSFBIFGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(chlorosulfonyl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(chlorosulfonyl)methyl]benzoate
• Synonyms: [4-(Methoxycarbonyl)phenyl]methanesulphonyl chloride; Methyl 4-[(chlorosulphonyl)methyl]benzoate 95%; methyl 4-[(chlorosulfonyl)methyl]benzoate

Database IDs

• CAS Number: 130047-14-2
• MDL Number: MFCD07778383
• PubChem SID: 162077352
• PubChem CID: 21804301

CALCULATED PROPERTIES

• Acid pKa: 18.349842
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6851621
• LogD (pH = 7.4): 1.6851621
• Log P: 1.6851621
• Molar Refractivity: 56.8649 cm^3
• Polarizability: 22.772728 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115.5-117°C; 117 - 119°C
• Hydrophobicity(logP): 0.404

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%; 98%