{[(2R,3R,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid

• ChemBase编号: 162802
• 分子式: C14H15BrClNO9S
• 平均质量: 488.6922
• 单一同位素质量: 486.93394175
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COS(=O)(=O)O)Oc1c2c(ccc(c2Cl)Br)[nH]c1)O)O)O
• Canonical SMILES: O[C@@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)COS(=O)(=O)O)Oc1c[nH]c2c1c(Cl)c(cc2)Br
• InChI: InChI=1S/C14H15BrClNO9S/c15-5-1-2-6-9(10(5)16)7(3-17-6)25-14-13(20)12(19)11(18)8(26-14)4-24-27(21,22)23/h1-3,8,11-14,17-20H,4H2,(H,21,22,23)/t8-,11+,12+,13-,14-/m1/s1
• InChIKey: FPLSCLTVKXSOHD-AEOCFKNESA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3R,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid
• IUPAC传统名: [(2R,3R,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methoxysulfonic acid
• 别名: 5-Bromo-4-chloro-3-indolyl β-D-galactopyranoside-6-sulfate

登记号

• PubChem SID: 162256937
• PubChem CID: 71314230

理论计算性质

• Acid pKa: -1.9162973
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.4482375
• LogD (pH = 7.4): -1.4482481
• Log P: -0.8655929
• 摩尔折射率: 93.6892 cm^3
• 极化性: 39.622307 Å^3
• 极化表面积: 158.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true