1-({8-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-8-oxooctanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonic acid

• ChemBase ID: 126186
• Molecular Formular: C16H20N2O14S2
• Molecular Mass: 528.465
• Monoisotopic Mass: 528.03559533
• SMILES: C1C(C(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: O=C(ON1C(=O)CC(C1=O)S(=O)(=O)O)CCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O
• InChI: InChI=1S/C16H20N2O14S2/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)
• InChIKey: VYLDEYYOISNGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({8-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-8-oxooctanoyl}oxy)-2,5-dioxopyrrolidine-3-sulfonic acid
• IUPAC Traditional name: bissulfosuccinimidyl suberate
• Synonyms: Disulfosuccinimidyl suberate; Bis(sulfosuccinimidyl)suberate; BS3; Bissulfosuccinimidyl suberate

Database IDs

• CAS Number: 82436-77-9
• PubChem SID: 162220527
• PubChem CID: 123854
• Wikipedia Title: Bissulfosuccinimidyl_suberate

CALCULATED PROPERTIES

• Acid pKa: -1.6775275
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -6.0345874
• LogD (pH = 7.4): -6.0350165
• Log P: -1.2818122
• Molar Refractivity: 103.0082 cm^3
• Polarizability: 42.99293 Å^3
• Polar Surface Area: 236.1 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false