sodium 1-[4-(2-iodoacetamido)benzoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 178021
• Molecular Formular: C13H10IN2NaO8S
• Molecular Mass: 504.18634
• Monoisotopic Mass: 503.91002857
• SMILES: C1(CC(=O)N(C1=O)OC(=O)c1ccc(cc1)NC(=O)CI)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: ICC(=O)Nc1ccc(cc1)C(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C13H11IN2O8S.Na/c14-6-10(17)15-8-3-1-7(2-4-8)13(20)24-16-11(18)5-9(12(16)19)25(21,22)23;/h1-4,9H,5-6H2,(H,15,17)(H,21,22,23);/q;+1/p-1
• InChIKey: HHSGWIABCIVPJT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-[4-(2-iodoacetamido)benzoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: sodium 1-[4-(2-iodoacetamido)benzoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: Sulfo-SIAB; 1-[[4-[(Iodoacetyl)amino]benzoyl]oxy]-2,5-dioxo-3-pyrrolidinesulfonic Acid Monosodium Salt; Sulfo-N-succinimidyl (N-Iodoacetyl)aminobenzoate

Database IDs

• CAS Number: 144650-93-1
• PubChem SID: 164233931
• PubChem CID: 4131104

CALCULATED PROPERTIES

• Acid pKa: -1.6192138
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.6930956
• LogD (pH = 7.4): -1.6933101
• Log P: 0.68329805
• Molar Refractivity: 90.6729 cm^3
• Polarizability: 35.890022 Å^3
• Polar Surface Area: 149.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - S732000

A water soluble sulfhydryl and amino reactive heterobifunctional protein crosslinking reagent. Spacer Arm: 10.6 Angstroms

REFERENCES

• Weltman, J.K., et al.: Biotechniques, 1, 148 (1983)