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CAS No.: | 64205-92-1 |
---|---|
Name: | 4,5-Dihydro-1H-imidazole-2-sulfonic acid |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C3H6N2O3S |
Molecular Weight: | 150.158 |
Synonyms: | 4,5-DIHYDRO-1H-IMIDAZOLE-2-SULFONIC ACID |
Density: | 1.89 g/cm3 |
Melting Point: | 140-145 °C |
PSA: | 87.14000 |
LogP: | -0.32140 |
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This product is an organic compound with the formula C3H6N2O3S. The IUPAC name of this chemical is 4,5-dihydro-1H-imidazole-2-sulfonic acid. With the CAS registry number 64205-92-1, it is also named as 1H-Imidazole-2-sulfonic acid, 4,5-dihydro-. In addition, the molecular weight is 150.16.
The other characteristics of 4,5-Dihydro-1H-imidazole-2-sulfonic acid can be summarized as: (1)ACD/Logp: -1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 67.35 Å2; (11)Index of Refraction: 1.698; (12)Molar Refractivity: 30.53 cm3; (13)Molar Volume: 79 cm3; (14)Polarizability: 12.1×10-24 cm3; (15)Surface Tension: 87.2 dyne/cm; (16)Density: 1.89 g/cm3; (17)Rotatable Bond Count: 1; (18)Exact Mass: 150.009913; (19)MonoIsotopic Mass: 150.009913; (20)Topological Polar Surface Area: 87.1; (21)Heavy Atom Count: 9; (22)Complexity: 224。
People can use the following data to convert to the molecule structure.
1. SMILES:O=S(=O)(O)C/1=N/CCN\1
2. InChI:InChI=1/C3H6N2O3S/c6-9(7,8)3-4-1-2-5-3/h1-2H2,(H,4,5)(H,6,7,8)
3. InChIKey:JTRHTNVGGLWMFV-UHFFFAOYAH
4. Std. InChI:InChI=1S/C3H6N2O3S/c6-9(7,8)3-4-1-2-5-3/h1-2H2,(H,4,5)(H,6,7,8)
5. Std. InChIKey:JTRHTNVGGLWMFV-UHFFFAOYSA-N