disodium 1-({8-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-8-oxo(2,2,7,7-2H4)octanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 134810
• Molecular Formular: C16H18N2Na2O14S2
• Molecular Mass: 572.42866
• Monoisotopic Mass: 571.99948383
• SMILES: C(CCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])C(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=C(ON1C(=O)CC(C1=O)S(=O)(=O)[O-])CCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H20N2O14S2.2Na/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30;;/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
• InChIKey: MGJYOHMBGJPESL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1-({8-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-8-oxo(2,2,7,7-^2H₄)octanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: disodium 1-({8-[(2,5-dioxo-3-sulfonatopyrrolidin-1-yl)oxy]-8-oxo(2,2,7,7-^2H₄)octanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: Suberic acid-2,2,7,7-d4 bis (3-sulfo-N-hydroxysuccinimide ester) disodium salt; 辛二酸-2,2,7,7-d4 双(3-磺基-N-羟基琥珀酰亚胺酯) 二钠盐

Database IDs

• MDL Number: MFCD08702900
• PubChem SID: 162229086
• PubChem CID: 71308922

CALCULATED PROPERTIES

• Acid pKa: -1.6775275
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -6.0345874
• LogD (pH = 7.4): -6.0350165
• Log P: -1.2818122
• Molar Refractivity: 100.7648 cm^3
• Polarizability: 42.755386 Å^3
• Polar Surface Area: 241.76 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 576.45 by atom % calculation
• Empirical Formula (Hill Notation): C16D4H14N2Na2O14S2

DETAILS

Sigma Aldrich - 632341

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.