methyl 2-[4-(chlorosulfonyl)-1H-pyrazol-1-yl]acetate

• ChemBase ID: 284181
• Molecular Formular: C6H7ClN2O4S
• Molecular Mass: 238.64878
• Monoisotopic Mass: 237.98150539
• SMILES: S(=O)(=O)(c1cn(nc1)CC(=O)OC)Cl
• Canonical SMILES: COC(=O)Cn1ncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClN2O4S/c1-13-6(10)4-9-3-5(2-8-9)14(7,11)12/h2-3H,4H2,1H3
• InChIKey: DJQKZAQYLQCERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(chlorosulfonyl)-1H-pyrazol-1-yl]acetate
• IUPAC Traditional name: methyl 2-[4-(chlorosulfonyl)pyrazol-1-yl]acetate
• Synonyms: methyl 2-[4-(chlorosulfonyl)-1H-pyrazol-1-yl]acetate

Database IDs

• MDL Number: MFCD20502088
• PubChem SID: 180669712
• PubChem CID: 54595895

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.028715553
• LogD (pH = 7.4): -0.028713757
• Log P: -0.028713733
• Molar Refractivity: 60.0093 cm^3
• Polarizability: 19.776747 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.751

Product Information

• Purity: 95%