[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate

C16H15F8NO7S — CID 122700002

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
• PubChem CID: 122700002
• Molecular Formula: C16H15F8NO7S
• Molecular Weight: 517.35 g/mol
• Exact Mass: 517.04
• IUPAC Name: [(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)chromen-2-yl]methyl 1-nitrooxypropan-2-yl carbonate
• SMILES: Cc1cc(S(F)(F)(F)(F)F)cc2c1O[C@@](COC(=O)OC(C)CO[N+](=O)[O-])(C(F)(F)F)C=C2
• 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
• InChIKey: DTENYYYLJYUHQB-WRXSAAJRSA-N
• XLogP: 6.11
• TPSA: 97.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).