2-(4-{2-[(2H)sulfo](2H4)ethyl}(2H8)piperazin-1-yl)(2H4)ethane-1-(2H)sulfonic acid

• ChemBase ID: 135702
• Molecular Formular: C8H18N2O6S2
• Molecular Mass: 302.36832
• Monoisotopic Mass: 302.06062831
• SMILES: C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)CCN1CCN(CC1)CCS(=O)(=O)O
• InChI: InChI=1S/C8H18N2O6S2/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)
• InChIKey: IHPYMWDTONKSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(^2H)sulfo](^2H₄)ethyl}(^2H₈)piperazin-1-yl)(^2H₄)ethane-1-(^2H)sulfonic acid
• IUPAC Traditional name: 2-(4-{2-[(^2H)sulfo](^2H₄)ethyl}(^2H₈)piperazin-1-yl)(^2H₄)ethane(^2H)sulfonic acid
• Synonyms: Piperazine-N,N′-bis(2-ethanesulfonic acid)-d18; PIPES-d18; 哌嗪-N,N′-双(2-乙磺酸)-d18; 1,4-哌嗪二乙磺酸-d18

Database IDs

• MDL Number: MFCD06658739
• PubChem SID: 162229975
• PubChem CID: 71309384

CALCULATED PROPERTIES

• Acid pKa: -1.7776884
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -5.7796354
• LogD (pH = 7.4): -6.0082097
• Log P: -4.8887243
• Molar Refractivity: 65.4108 cm^3
• Polarizability: 27.752228 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Mass Shift: M+18

Safety Information

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

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 320.12 by atom % calculation
• Empirical Formula (Hill Notation): C8D18N2O6S2

DETAILS

Sigma Aldrich - 696633

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.