3-(piperazine-1-sulfonyl)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 260059
• Molecular Formular: C8H17ClN2O4S2
• Molecular Mass: 304.81458
• Monoisotopic Mass: 304.03182671
• SMILES: S(=O)(=O)(C1CS(=O)(=O)CC1)N1CCNCC1.Cl
• Canonical SMILES: O=S1(=O)CCC(C1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C8H16N2O4S2.ClH/c11-15(12)6-1-8(7-15)16(13,14)10-4-2-9-3-5-10;/h8-9H,1-7H2;1H
• InChIKey: YWWOUMUORLEOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazine-1-sulfonyl)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(piperazine-1-sulfonyl)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: 3-(piperazine-1-sulfonyl)-1$l^{6}-thiolane-1,1-dione hydrochloride

Database IDs

• MDL Number: MFCD12197106
• PubChem SID: 164315969
• PubChem CID: 45791487

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0114927
• LogD (pH = 7.4): -2.6750429
• Log P: -2.5393636
• Molar Refractivity: 59.4143 cm^3
• Polarizability: 25.17496 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -1.304

Product Information

• Purity: 95%