methyl 2-[(chlorosulfonyl)methyl]benzoate

• ChemBase ID: 265515
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(Cc1c(C(=O)OC)cccc1)Cl
• Canonical SMILES: COC(=O)c1ccccc1CS(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3
• InChIKey: DZNIVKJHYLMSST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(chlorosulfonyl)methyl]benzoate
• IUPAC Traditional name: methyl 2-[(chlorosulfonyl)methyl]benzoate
• Synonyms: methyl 2-[(chlorosulfonyl)methyl]benzoate; 2-CHLOROSULFONYLMETHYL-BENZOIC ACID METHYL ESTER

Database IDs

• CAS Number: 103342-27-4
• MDL Number: MFCD10566386
• PubChem SID: 164321425
• PubChem CID: 10857839

CALCULATED PROPERTIES

• Acid pKa: 17.511097
• 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: 22.773108 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.404

Product Information

• Purity: 95%; 98%