1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H17F8NO9S2 — CID 155182346

About 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182346) has the molecular formula C18H17F8NO9S2 and a molecular weight of 607.45 g/mol. Its IUPAC name is 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 155182346
• Molecular Formula: C18H17F8NO9S2
• Molecular Weight: 607.45 g/mol
• Exact Mass: 607.02
• IUPAC Name: 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: CC(OC(=O)OCCSCCO[N+](=O)[O-])OC(=O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F
• InChI: InChI=1S/C18H17F8NO9S2/c1-10(35-17(29)32-4-6-37-7-5-33-27(30)31)34-16(28)13-9-11-8-12(38(22,23,24,25)26)2-3-14(11)36-15(13)18(19,20)21/h2-3,8-10,15H,4-7H2,1H3/t10?,15-/m0/s1
• InChIKey: BHKCZXVLSARXFZ-WRXSAAJRSA-N
• XLogP: 6.03
• TPSA: 123.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.45
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182346) is 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(OC(=O)OCCSCCO[N+](=O)[O-])OC(=O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F.

What is the InChIKey of 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is BHKCZXVLSARXFZ-WRXSAAJRSA-N. The full InChI is InChI=1S/C18H17F8NO9S2/c1-10(35-17(29)32-4-6-37-7-5-33-27(30)31)34-16(28)13-9-11-8-12(38(22,23,24,25)26)2-3-14(11)36-15(13)18(19,20)21/h2-3,8-10,15H,4-7H2,1H3/t10?,15-/m0/s1.

What are the key properties of 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 607.45 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).