sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethane-1-sulfonate

• ChemBase ID: 133865
• Molecular Formular: C8H17N2NaO6S2
• Molecular Mass: 324.35015
• Monoisotopic Mass: 324.04257256
• SMILES: C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)O.[Na+]
• InChI: InChI=1S/C8H18N2O6S2.Na/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);/q;+1/p-1
• InChIKey: OGGAIRCLBMGXCZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethane-1-sulfonate
• IUPAC Traditional name: sodium 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonate
• Synonyms: PIPES sodium salt; 1,4-哌嗪二乙磺酸 钠盐; 哌嗪-N,N′-双(2-乙磺酸) 钠盐; PIPES 钠盐

Database IDs

• CAS Number: 10010-67-0
• EC Number: 233-005-3
• MDL Number: MFCD00065472
• PubChem SID: 162228142; 24898375
• PubChem CID: 23670851

CALCULATED PROPERTIES

• Acid pKa: -1.7776884
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -5.7796354
• LogD (pH = 7.4): -6.0082097
• Log P: -4.8887243
• Molar Refractivity: 64.2891 cm^3
• Polarizability: 27.170881 Å^3
• Polar Surface Area: 118.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• pKa: 6.8

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥99% (titration)
• pH Range: 6.1 - 7.5