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

• ChemBase ID: 124779
• Molecular Formular: C7H5ClN2O2S2
• Molecular Mass: 248.7098
• Monoisotopic Mass: 247.94809709
• SMILES: S(=O)(=O)(c1sc(c2[nH]ncc2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(s1)c1ccn[nH]1
• InChI: InChI=1S/C7H5ClN2O2S2/c8-14(11,12)7-2-1-6(13-7)5-3-4-9-10-5/h1-4H,(H,9,10)
• InChIKey: DUXZTTCOHYHPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219132
• PubChem CID: 2736710

CALCULATED PROPERTIES

• Acid pKa: 12.846149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7340451
• LogD (pH = 7.4): 1.734101
• Log P: 1.7341033
• Molar Refractivity: 55.0031 cm^3
• Polarizability: 22.88956 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-9586

Tautomers