2-[(3,5-dichloropyridin-2-yl)sulfonyl]acetic acid

• ChemBase ID: 41662
• Molecular Formular: C7H5Cl2NO4S
• Molecular Mass: 270.0899
• Monoisotopic Mass: 268.93163401
• SMILES: S(=O)(=O)(c1ncc(cc1Cl)Cl)CC(=O)O
• Canonical SMILES: OC(=O)CS(=O)(=O)c1ncc(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO4S/c8-4-1-5(9)7(10-2-4)15(13,14)3-6(11)12/h1-2H,3H2,(H,11,12)
• InChIKey: KVNKMVWBPSKPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dichloropyridin-2-yl)sulfonyl]acetic acid
• IUPAC Traditional name: (3,5-dichloropyridin-2-ylsulfonyl)acetic acid
• Synonyms: 2-[(3,5-Dichloro-2-pyridinyl)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD01569019
• PubChem SID: 162046425
• PubChem CID: 1479657

CALCULATED PROPERTIES

• Acid pKa: 2.4033763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6275531
• LogD (pH = 7.4): -2.1819267
• Log P: 1.3329798
• Molar Refractivity: 53.6634 cm^3
• Polarizability: 21.944866 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 154 °C; 150-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%