sodium 1-{[11-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)undecanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 172500
• Molecular Formular: C19H25N2NaO9S
• Molecular Mass: 480.46457
• Monoisotopic Mass: 480.11784567
• SMILES: C1=CC(=O)N(C1=O)CCCCCCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C(ON1C(=O)CC(C1=O)S(=O)(=O)[O-])CCCCCCCCCCN1C(=O)C=CC1=O.[Na+]
• InChI: InChI=1S/C19H26N2O9S.Na/c22-15-10-11-16(23)20(15)12-8-6-4-2-1-3-5-7-9-18(25)30-21-17(24)13-14(19(21)26)31(27,28)29;/h10-11,14H,1-9,12-13H2,(H,27,28,29);/q;+1/p-1
• InChIKey: MKNJJMHQBYVHRS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-{[11-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)undecanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: sodium 1-{[11-(2,5-dioxopyrrol-1-yl)undecanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: 2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-undecanoic Acid 2,5-Dioxo-3-sulfo-1-pyrrolidinyl Ester Sodium Salt; 11-Maleimidoundecanoic Acid Sulfo-N-Succinimidyl Ester

Database IDs

• CAS Number: 211236-68-9
• PubChem SID: 164228410
• PubChem CID: 5066232

CALCULATED PROPERTIES

• Acid pKa: -1.3755211
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.0037786
• LogD (pH = 7.4): -1.0039932
• Log P: 1.3726091
• Molar Refractivity: 105.406 cm^3
• Polarizability: 42.170372 Å^3
• Polar Surface Area: 158.26 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M151500

A water soluble sulfhydryl and amio reactive heterobifunctional crosslinking reagent.Spacer Arm: 15.7 Angstroms