ethyl 5-(chlorosulfonyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 252998
• Molecular Formular: C6H7ClN2O4S
• Molecular Mass: 238.64878
• Monoisotopic Mass: 237.98150539
• SMILES: c1(S(=O)(=O)Cl)c(C(=O)OCC)cn[nH]1
• Canonical SMILES: CCOC(=O)c1cn[nH]c1S(=O)(=O)Cl
• InChI: InChI=1S/C6H7ClN2O4S/c1-2-13-6(10)4-3-8-9-5(4)14(7,11)12/h3H,2H2,1H3,(H,8,9)
• InChIKey: LEQLXEAEARQQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chlorosulfonyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 3-(chlorosulfonyl)-2H-pyrazole-4-carboxylate
• Synonyms: ethyl 5-(chlorosulfonyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD08691284
• PubChem SID: 164308908
• PubChem CID: 9991817

CALCULATED PROPERTIES

• Acid pKa: 3.9279478
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62858975
• LogD (pH = 7.4): -0.9326317
• Log P: 0.6733088
• Molar Refractivity: 49.9668 cm^3
• Polarizability: 19.767414 Å^3
• Polar Surface Area: 89.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.82

Product Information

• Purity: 95%