2-[(4-chloro-1H-pyrazol-1-yl)methanesulfonyl]acetic acid

• ChemBase ID: 283527
• Molecular Formular: C6H7ClN2O4S
• Molecular Mass: 238.64878
• Monoisotopic Mass: 237.98150539
• SMILES: S(=O)(=O)(Cn1ncc(c1)Cl)CC(=O)O
• Canonical SMILES: OC(=O)CS(=O)(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C6H7ClN2O4S/c7-5-1-8-9(2-5)4-14(12,13)3-6(10)11/h1-2H,3-4H2,(H,10,11)
• InChIKey: DTPFLEUTCKQDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-1H-pyrazol-1-yl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (4-chloropyrazol-1-yl)methanesulfonylacetic acid
• Synonyms: 2-{[(4-chloro-1H-pyrazol-1-yl)methane]sulfonyl}acetic acid

Database IDs

• MDL Number: MFCD05862145
• PubChem SID: 180669058
• PubChem CID: 19621758

CALCULATED PROPERTIES

• Acid pKa: 2.8172266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0579286
• LogD (pH = 7.4): -3.9173343
• Log P: -0.5207853
• Molar Refractivity: 58.9131 cm^3
• Polarizability: 19.589626 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%