1-(oxan-4-yl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 241996
• Molecular Formular: C8H11ClN2O3S
• Molecular Mass: 250.70254
• Monoisotopic Mass: 250.0178909
• SMILES: S(=O)(=O)(c1cn(nc1)C1CCOCC1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cnn(c1)C1CCOCC1
• InChI: InChI=1S/C8H11ClN2O3S/c9-15(12,13)8-5-10-11(6-8)7-1-3-14-4-2-7/h5-7H,1-4H2
• InChIKey: LTPLOYIMKPBLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(oxan-4-yl)pyrazole-4-sulfonyl chloride
• Synonyms: 1-(oxan-4-yl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD19611976
• PubChem SID: 164297906
• PubChem CID: 63936713

CALCULATED PROPERTIES

• Polarizability: 22.447618 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30859292
• LogD (pH = 7.4): 0.30859497
• Log P: 0.308595
• Molar Refractivity: 67.6311 cm^3

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -2.083

Product Information

• Purity: 95%