sodium 1-{[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 172486
• Molecular Formular: C14H15N2NaO9S
• Molecular Mass: 410.33167
• Monoisotopic Mass: 410.03959535
• SMILES: C1=CC(=O)N(C1=O)CCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C(ON1C(=O)CC(C1=O)S(=O)(=O)[O-])CCCCCN1C(=O)C=CC1=O.[Na+]
• InChI: InChI=1S/C14H16N2O9S.Na/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24;/h5-6,9H,1-4,7-8H2,(H,22,23,24);/q;+1/p-1
• InChIKey: MIDXXTLMKGZDPV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-{[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: sodium 1-{[6-(2,5-dioxopyrrol-1-yl)hexanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: 1-[[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]oxy]-2,5-dioxo-3-pyrrolidinesulfonic Acid Sodium Salt; Sulfo-EMCS; 6-Maleimidocaproic Acid Sulfo-N-Succinimidyl Ester

Database IDs

• CAS Number: 215312-86-0
• PubChem SID: 164228396
• PubChem CID: 4229287

CALCULATED PROPERTIES

• Acid pKa: -1.3755211
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -3.2266219
• LogD (pH = 7.4): -3.2268364
• Log P: -0.8502342
• Molar Refractivity: 82.401 cm^3
• Polarizability: 33.12067 Å^3
• Polar Surface Area: 158.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pale Yellow Solid
• Melting Point: 226-228°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Moisture Sensitive

DETAILS

Toronto Research Chemicals - M137000

A water soluble sulfhydryl and amio reactive heterobifunctional crosslinking reagent.Spacer Arm: 9.4 Angstroms

REFERENCES

• Kitagawa, T., el al.:Chem. Pharm. Bull., 29, 1130 (1981)