1-(butan-2-yl)-1H-imidazole-4-sulfonyl chloride

• ChemBase ID: 238658
• Molecular Formular: C7H11ClN2O2S
• Molecular Mass: 222.69244
• Monoisotopic Mass: 222.02297628
• SMILES: c1(S(=O)(=O)Cl)ncn(c1)C(CC)C
• Canonical SMILES: CCC(n1cnc(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H11ClN2O2S/c1-3-6(2)10-4-7(9-5-10)13(8,11)12/h4-6H,3H2,1-2H3
• InChIKey: ASFFQUTUDZAARR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-1H-imidazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(sec-butyl)imidazole-4-sulfonyl chloride
• Synonyms: 1-(butan-2-yl)-1H-imidazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD19662462
• PubChem SID: 164294568
• PubChem CID: 64144287

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9151142
• LogD (pH = 7.4): 1.9151177
• Log P: 1.9151177
• Molar Refractivity: 52.1086 cm^3
• Polarizability: 20.584763 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.618

Product Information

• Purity: 95%