3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 19270
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: c1(S(=O)(=O)Cl)c(nn(c1)CC(C)C)C
• Canonical SMILES: CC(Cn1nc(c(c1)S(=O)(=O)Cl)C)C
• InChI: InChI=1S/C8H13ClN2O2S/c1-6(2)4-11-5-8(7(3)10-11)14(9,12)13/h5-6H,4H2,1-3H3
• InChIKey: XSNOCSNKESSTGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 3-methyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
• Synonyms: 1-Isobutyl-3-methyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 1006453-74-2
• MDL Number: MFCD06805445
• PubChem SID: 160982577
• PubChem CID: 19576914

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7230539
• LogD (pH = 7.4): 1.723082
• Log P: 1.7230823
• Molar Refractivity: 67.4913 cm^3
• Polarizability: 22.319815 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false