1-(oxolan-3-yl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 242181
• Molecular Formular: C7H9ClN2O3S
• Molecular Mass: 236.67596
• Monoisotopic Mass: 236.00224084
• SMILES: S(=O)(=O)(c1cn(nc1)C1CCOC1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cnn(c1)C1COCC1
• InChI: InChI=1S/C7H9ClN2O3S/c8-14(11,12)7-3-9-10(4-7)6-1-2-13-5-6/h3-4,6H,1-2,5H2
• InChIKey: OVUMLXDIGACVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-3-yl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(oxolan-3-yl)pyrazole-4-sulfonyl chloride
• Synonyms: 1-(oxolan-3-yl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD18366428
• PubChem SID: 164298091
• PubChem CID: 63564006

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24863327
• LogD (pH = 7.4): 0.24863523
• Log P: 0.24863526
• Molar Refractivity: 62.7657 cm^3
• Polarizability: 20.636442 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.996

Product Information

• Purity: 95%