Name: trans-Sulfo-SMCC
Rating: 5 (10 reviews)

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HIT ID:HIT212668463
Cas No:1286837-77-1
常用名:trans-Sulfo-SMCC
IUPAC:2,5-dioxo-1-[(1r,4r)-4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexanecarbonyloxy]pyrrolidine-3-sulfonic acid
IUPAC:2,5-dioxo-1-[(1r,4r)-4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexanecarbonyloxy]pyrrolidine-3-sulfonic acid
InChI key:FPKVOQKZMBDBKP-SXYIOBQASA-N

分子式:C16H18N2O9S
分子量:414.39
氢键供体数 (HBD):1
氢键受体数 (HBA):8
LogP:-0.406001
SMILES:OS(=O)(=O)C1CC(=O)N(OC(=O)[C@H]2CC[C@H](CN3C(=O)C=CC3=O)CC2)C1=O |wU:12.11,wD:15.15,c:20,(-8.33,13.09,;-8.17,11.56,;-9.7,11.4,;-8.01,10.03,;-6.64,11.72,;-5.87,13.06,;-4.36,12.74,;-3.22,13.77,;-4.2,11.21,;-2.87,10.44,;-1.53,11.21,;-1.53,12.75,;-.2,10.44,;1.13,11.21,;2.47,10.44,;2.47,8.9,;3.8,8.13,;3.8,6.59,;2.56,5.68,;1.09,6.16,;3.03,4.22,;4.57,4.22,;5.05,5.68,;6.51,6.16,;1.13,8.13,;-.2,8.9,;-5.61,10.58,;-5.93,9.07,)|
SMILES:OS(=O)(=O)C1CC(=O)N(OC(=O)[C@H]2CC[C@H](CN3C(=O)C=CC3=O)CC2)C1=O |wU:12.11,wD:15.15,c:20,(-8.33,13.09,;-8.17,11.56,;-9.7,11.4,;-8.01,10.03,;-6.64,11.72,;-5.87,13.06,;-4.36,12.74,;-3.22,13.77,;-4.2,11.21,;-2.87,10.44,;-1.53,11.21,;-1.53,12.75,;-.2,10.44,;1.13,11.21,;2.47,10.44,;2.47,8.9,;3.8,8.13,;3.8,6.59,;2.56,5.68,;1.09,6.16,;3.03,4.22,;4.57,4.22,;5.05,5.68,;6.51,6.16,;1.13,8.13,;-.2,8.9,;-5.61,10.58,;-5.93,9.07,)|

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