methyl 3-[(chlorosulfonyl)methyl]benzoate

• ChemBase ID: 256515
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(Cc1cc(C(=O)OC)ccc1)Cl
• Canonical SMILES: COC(=O)c1cccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO4S/c1-14-9(11)8-4-2-3-7(5-8)6-15(10,12)13/h2-5H,6H2,1H3
• InChIKey: QFJXEOZOBANBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(chlorosulfonyl)methyl]benzoate
• IUPAC Traditional name: methyl 3-[(chlorosulfonyl)methyl]benzoate
• Synonyms: methyl 3-[(chlorosulfonyl)methyl]benzoate

Database IDs

• CAS Number: 174961-63-8
• MDL Number: MFCD09971785
• PubChem SID: 164312425
• PubChem CID: 22242665

CALCULATED PROPERTIES

• Acid pKa: 17.896551
• 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: 22.772778 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.404

Product Information

• Purity: 95%; 98%