5-(1H-pyrazol-5-yl)furan-2-sulfonyl chloride

• ChemBase ID: 121077
• Molecular Formular: C7H5ClN2O3S
• Molecular Mass: 232.6442
• Monoisotopic Mass: 231.97094071
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C7H5ClN2O3S/c8-14(11,12)7-2-1-6(13-7)5-3-4-9-10-5/h1-4H,(H,9,10)
• InChIKey: FCVPAGYFRDXMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-5-yl)furan-2-sulfonyl chloride
• IUPAC Traditional name: 5-(2H-pyrazol-3-yl)furan-2-sulfonyl chloride
• Synonyms: 5-(1H-pyrazol-5-yl)furan-2-sulfonyl chloride; 5-(1H-pyrazol-5-yl)-2-furansulfonyl chloride

Database IDs

• MDL Number: MFCD20502896
• PubChem SID: 162215430
• PubChem CID: 53212019

CALCULATED PROPERTIES

• Acid pKa: 10.096018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9404516
• LogD (pH = 7.4): 0.9396443
• Log P: 0.940497
• Molar Refractivity: 50.5975 cm^3
• Polarizability: 21.101116 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true