31305-16-5 ((Benzenesulfonic acid, trinitro-)

快速询单

结构式：

Benzenesulfonic acid, trinitro-MOL文件

CAS号：

31305-16-5

英文名称：

Benzenesulfonic acid, trinitro-

分子式：

C₆H₃N₃O₉S

分子量：

293.167720079422

Benzenesulfonic acid, trinitro-(31305-16-5)名称与标识符

名称

英文别名：

Benzenesulfonic acid, trinitro-;2,3,4-trinitrobenzenesulfonic acid;SCHEMBL26980;2,3,4-Trinitrobenzene-1-sulfonic acid;LIEVTTYXDCZXRG-UHFFFAOYSA-N;31305-16-5;DTXSID50599813;

标识符

InChIKey：

LIEVTTYXDCZXRG-UHFFFAOYSA-N

Inchi：

1S/C6H3N3O9S/c10-7(11)3-1-2-4(19(16,17)18)6(9(14)15)5(3)8(12)13/h1-2H,(H,16,17,18)

SMILES：

S(C1C=CC(=C(C=1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])(=O)(=O)O

Benzenesulfonic acid, trinitro-(31305-16-5)物化性质

实验特性

PSA : 183.79

计算特性

精确分子量 : 292.95899
氢键供体数量 : 1
氢键受体数量 : 9
可旋转化学键数量 : 1
同位素质量 : 292.95899986g/mol
重原子数量 : 19
复杂度 : 494
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 0.2
拓扑分子极性表面积 : 200Å²

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