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| IUPAC Name: | 4-methylbenzenesulfonic acidhydrate |
| Molecular Weight: | 172.2 + x(18.02) |
| Molecular Formula: | C7H8O3S·x(H2O) |
| Canonical SMILES: | CC1=CC=C(C=C1)S(=O)(=O)O.O |
| InChI: | InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)1H2 |
| InChI Key: | KJIFKLIQANRMOU-UHFFFAOYSA-N |
| Melting Point: | 98 - 100°C |
| Solubility: | DMSO (Slightly), Methanol (Slightly) |
| Appearance: | White to Off-White Solid |
| Storage: | 20°C |
| References: | Davis, M. et al. Org. Prep. Proc. Int., 45, 304 (2013); Wang, X. et al. J. Med. Chem., 56, 2547 (2013). |
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