2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H15F8NO6S2 — CID 122699738

About 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699738) has the molecular formula C16H15F8NO6S2 and a molecular weight of 533.40 g/mol. Its IUPAC name is 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 122699738
• Molecular Formula: C16H15F8NO6S2
• Molecular Weight: 533.40 g/mol
• Exact Mass: 533.02
• IUPAC Name: 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: CC1=CC(=CC2=C1O[C@@H](C(=C2)C(=O)OCCSCCO[N+](=O)[O-])C(F)(F)F)S(F)(F)(F)(F)F
• InChI: InChI=1S/C16H15F8NO6S2/c1-9-6-11(33(20,21,22,23)24)7-10-8-12(14(16(17,18)19)31-13(9)10)15(26)29-2-4-32-5-3-30-25(27)28/h6-8,14H,2-5H2,1H3/t14-/m0/s1
• InChIKey: ISNIBEKFLFPYEK-AWEZNQCLSA-N
• XLogP: 7.50
• TPSA: 117.00 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: 785

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.40
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699738) is 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC1=CC(=CC2=C1O[C@@H](C(=C2)C(=O)OCCSCCO[N+](=O)[O-])C(F)(F)F)S(F)(F)(F)(F)F.

What is the InChIKey of 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is ISNIBEKFLFPYEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15F8NO6S2/c1-9-6-11(33(20,21,22,23)24)7-10-8-12(14(16(17,18)19)31-13(9)10)15(26)29-2-4-32-5-3-30-25(27)28/h6-8,14H,2-5H2,1H3/t14-/m0/s1.

What are the key properties of 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 533.40 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-nitrooxyethylsulfanyl)ethyl (2S)-8-methyl-6-(pentafluoro-lambda6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).