2,5-dioxo-3-[(sodiooxy)sulfonyl]pyrrolidin-1-yl 4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate

• ChemBase ID: 298900
• Molecular Formular: C16H17N2NaO9S
• Molecular Mass: 436.36895
• Monoisotopic Mass: 436.05524542
• SMILES: C1CC(CCC1CN1C(=O)C=CC1=O)C(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O[Na]
• Canonical SMILES: [Na]OS(=O)(=O)C1CC(=O)N(C1=O)OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C16H18N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;/h5-6,9-11H,1-4,7-8H2,(H,24,25,26);/q;+1/p-1
• InChIKey: VUFNRPJNRFOTGK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-3-[(sodiooxy)sulfonyl]pyrrolidin-1-yl 4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate
• IUPAC Traditional name: 2,5-dioxo-3-(sodiooxysulfonyl)pyrrolidin-1-yl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
• Synonyms: Sulfo-SMCC; 4-(Maleimidomethyl)cyclohexane-1-carboxylic acid 3-sulfo-N-hydroxysuccinimide ester sodium salt; 4-(N-马来酰亚胺甲基)环己烷-1-羧酸 3-磺酸基-N-羟基琥珀酰亚胺酯钠盐

Database IDs

• CAS Number: 92921-24-9
• MDL Number: MFCD00054978
• PubChem SID: 180684431
• PubChem CID: 4618794

CALCULATED PROPERTIES

• Acid pKa: 4.970629
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.44933295
• LogD (pH = 7.4): -2.1540987
• Log P: 0.1913
• Molar Refractivity: 89.5522 cm^3
• Polarizability: 38.051796 Å^3
• Polar Surface Area: 144.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%