disodium 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethane-1-sulfonate hydrate

• ChemBase ID: 137155
• Molecular Formular: C8H18N2Na2O7S2
• Molecular Mass: 364.34726
• Monoisotopic Mass: 364.03508149
• SMILES: C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C8H18N2O6S2.2Na.H2O/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;;/h1-8H2,(H,11,12,13)(H,14,15,16);;;1H2/q;2*+1;/p-2
• InChIKey: JOHAUORJTCNVKB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethane-1-sulfonate hydrate
• IUPAC Traditional name: disodium 2-[4-(2-sulfonatoethyl)piperazin-1-yl]ethanesulfonate hydrate
• Synonyms: PIPES disodium salt hydrate; PIPES 二钠盐 水合物

Database IDs

• CAS Number: 331717-47-6
• EC Number: 278-562-3
• MDL Number: MFCD00166972
• PubChem SID: 24854015; 162231420
• PubChem CID: 16211644

CALCULATED PROPERTIES

• Acid pKa: -1.7776884
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -5.7796354
• LogD (pH = 7.4): -6.0082097
• Log P: -4.8887243
• Molar Refractivity: 63.1674 cm^3
• Polarizability: 27.05408 Å^3
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H16N2Na2O6S2 · xH2O

DETAILS

Sigma Aldrich - 233986

Packaging
25 g in glass bottle