2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H17F6NO7S — CID 122699544

IUPAC2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCCSCCO[N+](=O)[O-])=C2
InChIInChI=1S/C18H17F6NO7S/c1-2-10-7-12(32-18(22,23)24)8-11-9-13(15(17(19,20)21)31-14(10)11)16(26)29-3-5-33-6-4-30-25(27)28/h7-9,15H,2-6H2,1H3
InChIKeyPKUSCLHRYQCMJX-UHFFFAOYSA-N
MW505.39 g/mol
LogP4.34
Rot. Bonds10

About 2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699544) has the molecular formula C18H17F6NO7S and a molecular weight of 505.39 g/mol. Its IUPAC name is 2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID122699544
Molecular FormulaC18H17F6NO7S
Molecular Weight505.39 g/mol
Exact Mass505.06
IUPAC Name2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCCSCCO[N+](=O)[O-])=C2
InChIInChI=1S/C18H17F6NO7S/c1-2-10-7-12(32-18(22,23)24)8-11-9-13(15(17(19,20)21)31-14(10)11)16(26)29-3-5-33-6-4-30-25(27)28/h7-9,15H,2-6H2,1H3
InChIKeyPKUSCLHRYQCMJX-UHFFFAOYSA-N
XLogP4.34
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699544) is 2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCc1cc(OC(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCCSCCO[N+](=O)[O-])=C2.
What is the InChIKey of 2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is PKUSCLHRYQCMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO7S/c1-2-10-7-12(32-18(22,23)24)8-11-9-13(15(17(19,20)21)31-14(10)11)16(26)29-3-5-33-6-4-30-25(27)28/h7-9,15H,2-6H2,1H3.
What are the key properties of 2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 505.39 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrooxyethylsulfanyl)ethyl 8-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).