5-chloro-2-(ethanesulfonyl)benzoic acid

• ChemBase ID: 236603
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: c1(c(S(=O)(=O)CC)ccc(c1)Cl)C(=O)O
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C9H9ClO4S/c1-2-15(13,14)8-4-3-6(10)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: AEHJFUBNRZVWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(ethanesulfonyl)benzoic acid
• IUPAC Traditional name: 5-chloro-2-(ethanesulfonyl)benzoic acid
• Synonyms: 5-chloro-2-(ethanesulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD22369825
• PubChem SID: 164292513
• PubChem CID: 71695355

CALCULATED PROPERTIES

• Acid pKa: 2.0898666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5806743
• LogD (pH = 7.4): -1.9381531
• Log P: 1.5841792
• Molar Refractivity: 56.7882 cm^3
• Polarizability: 22.502136 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.929

Product Information

• Purity: 95%