4-formylpiperazine-1-sulfonyl chloride

• ChemBase ID: 261295
• Molecular Formular: C5H9ClN2O3S
• Molecular Mass: 212.65456
• Monoisotopic Mass: 212.00224084
• SMILES: S(=O)(=O)(N1CCN(C=O)CC1)Cl
• Canonical SMILES: O=CN1CCN(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H9ClN2O3S/c6-12(10,11)8-3-1-7(5-9)2-4-8/h5H,1-4H2
• InChIKey: KDYQOCOXSQJWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formylpiperazine-1-sulfonyl chloride
• IUPAC Traditional name: 4-formylpiperazine-1-sulfonyl chloride
• Synonyms: 4-formylpiperazine-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12912846
• PubChem SID: 164317205
• PubChem CID: 43840153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1783649
• LogD (pH = 7.4): -1.1783643
• Log P: -1.1783643
• Molar Refractivity: 44.5021 cm^3
• Polarizability: 17.897318 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -1.035

Product Information

• Purity: 95%