3-(chlorosulfonyl)-4-ethylbenzoic acid

• ChemBase ID: 258210
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1CC)Cl
• Canonical SMILES: CCc1ccc(cc1S(=O)(=O)Cl)C(=O)O
• InChI: InChI=1S/C9H9ClO4S/c1-2-6-3-4-7(9(11)12)5-8(6)15(10,13)14/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: SKNKEPXGRHVXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-4-ethylbenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-4-ethylbenzoic acid
• Synonyms: 3-(chlorosulfonyl)-4-ethylbenzoic acid

Database IDs

• MDL Number: MFCD09050221
• PubChem SID: 164314120
• PubChem CID: 288021

CALCULATED PROPERTIES

• Acid pKa: 3.9526823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98016137
• LogD (pH = 7.4): -0.65045637
• Log P: 2.535122
• Molar Refractivity: 57.1506 cm^3
• Polarizability: 22.431158 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%