HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 178634412Generated: November 1, 2026
Valnemulin impurity 7
EOS-60783 · Azamulin Impurity 8 · S-((1R,2R,4R)-2-hydroxy-4-(2,2,2-trifluoroacetamido)cyclohexyl)benzothioate · S-[(1R,2R,4R)-2-Hydroxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzenecarbothioate · {(1R,2R,4R)-4-[(2,2,2-trifluoro-a cetyl)-amino]-2-hydroxy-cyclohe xyl} benzene-carbothioate · Benzenecarbothioic acid, S-[(1R,2R,4R)-2-hydroxy-4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] ester
https://huagongshe.com/en/chemical/178634412
Identifiers & Physical Properties
| CAS No. | 1350636-92-8 |
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| Molecular formula | C15H16F3NO3S |
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| Average molar mass | 347.4 g/mol |
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| Monoisotopic mass | 347.08029903 g/mol |
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| SMILES | O=C(S[C@@H]1CC[C@@H](NC(=O)C(F)(F)F)C[C@H]1O)c1ccccc1 |
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| InChIKey | QBWQBQSXEUQQND-IJLUTSLNSA-N |
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| PubChem CID | 87164068 |
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Chemical & Physical Properties
| XLogP | 3.1 |
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| Topological polar surface area | 91.7 |
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| Hydrogen bond donors | 2 |
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| Hydrogen bond acceptors | 7 |
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| Rotatable bonds | 4 |
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| Heavy atoms | 23 |
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| Formal charge | 0 |
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| Complexity | 438 |
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| Boiling point | 473.6±45.0 °C(Predicted) |
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| Density | 1.39±0.1 g/cm3(Predicted) |
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| pKa (acidity coefficient) | 10.39±0.60(Predicted) |
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| InChI | InChI=1S/C15H16F3NO3S/c16-15(17,18)14(22)19-10-6-7-12(11(20)8-10)23-13(21)9-4-2-1-3-5-9/h1-5,10-12,20H,6-8H2,(H,19,22)/t10-,11-,12-/m1/s1 |
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| InChIKey | QBWQBQSXEUQQND-IJLUTSLNSA-N |
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| SMILES | C1(C(S[C@@H]2CC[C@@H](NC(C(F)(F)F)=O)C[C@H]2O)=O)=CC=CC=C1 |
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| GHS pictogram | GHS08 |
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| Signal word | Warning |
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| GHS hazard statements | H371 |
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| GHS precautionary statements | P260-P264-P270-P309+P311-P405-P501 |
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| REACH registrations | Active |
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Safety & Regulations
| Signal word | Warning |
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| GHS pictogram | GHS08 |
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| GHS hazard statements | H371 |
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| REACH registrations | Active |
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| GHS precautionary statements | P260-P264-P270-P309+P311-P405-P501 |
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