About [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate
[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate (PubChem CID 122700002) has the molecular formula C16H15F8NO7S
and a molecular weight of 517.35 g/mol. Its IUPAC name is [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate.
Molecular Properties
| Compound Name | [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate |
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| PubChem CID | 122700002 |
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| Molecular Formula | C16H15F8NO7S |
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| Molecular Weight | 517.35 g/mol |
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| Exact Mass | 517.04 |
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| IUPAC Name | [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate |
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| SMILES | Cc1cc(S(F)(F)(F)(F)F)cc2c1O[C@@](COC(=O)OC(C)CO[N+](=O)[O-])(C(F)(F)F)C=C2 |
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| InChI | InChI=1S/C16H15F8NO7S/c1-9-5-12(33(20,21,22,23)24)6-11-3-4-15(16(17,18)19,32-13(9)11)8-29-14(26)31-10(2)7-30-25(27)28/h3-6,10H,7-8H2,1-2H3/t10?,15-/m0/s1 |
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| InChIKey | DTENYYYLJYUHQB-WRXSAAJRSA-N |
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| XLogP | 6.11 |
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| TPSA | 97.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.35 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate?
The IUPAC name of [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate (CID 122700002) is [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate.
What is the SMILES notation for [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate?
The canonical SMILES for [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate is Cc1cc(S(F)(F)(F)(F)F)cc2c1O[C@@](COC(=O)OC(C)CO[N+](=O)[O-])(C(F)(F)F)C=C2.
What is the InChIKey of [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate?
The InChIKey is DTENYYYLJYUHQB-WRXSAAJRSA-N. The full InChI is InChI=1S/C16H15F8NO7S/c1-9-5-12(33(20,21,22,23)24)6-11-3-4-15(16(17,18)19,32-13(9)11)8-29-14(26)31-10(2)7-30-25(27)28/h3-6,10H,7-8H2,1-2H3/t10?,15-/m0/s1.
What are the key properties of [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate?
[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate has a molecular weight of 517.35 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate is sourced from PubChem (CID 122700002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).