(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H17F8NO9S — CID 155182282

IUPAC(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(COC(=O)OCOC(=O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2OC1C(F)(F)F)CO[N+](=O)[O-]
InChIInChI=1S/C18H17F8NO9S/c1-17(2,8-35-27(30)31)7-32-16(29)34-9-33-15(28)12-6-10-5-11(37(22,23,24,25)26)3-4-13(10)36-14(12)18(19,20)21/h3-6,14H,7-9H2,1-2H3
InChIKeyJCFYAYVCWLMZLC-UHFFFAOYSA-N
MW575.38 g/mol
LogP5.94
Rot. Bonds9

About (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182282) has the molecular formula C18H17F8NO9S and a molecular weight of 575.38 g/mol. Its IUPAC name is (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID155182282
Molecular FormulaC18H17F8NO9S
Molecular Weight575.38 g/mol
Exact Mass575.05
IUPAC Name(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(C)(COC(=O)OCOC(=O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2OC1C(F)(F)F)CO[N+](=O)[O-]
InChIInChI=1S/C18H17F8NO9S/c1-17(2,8-35-27(30)31)7-32-16(29)34-9-33-15(28)12-6-10-5-11(37(22,23,24,25)26)3-4-13(10)36-14(12)18(19,20)21/h3-6,14H,7-9H2,1-2H3
InChIKeyJCFYAYVCWLMZLC-UHFFFAOYSA-N
XLogP5.94
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.38
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182475
[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182160
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699628
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl (2S)-6,8-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182293
1-[2-(2-nitrooxyethylsulfanyl)ethoxycarbonyloxy]ethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182346
2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182135
(2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 122699665
1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182119
ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 137412830
1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182375
4-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 72991635
4-nitrooxybutyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 73026699

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182282) is (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(C)(COC(=O)OCOC(=O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2OC1C(F)(F)F)CO[N+](=O)[O-].
What is the InChIKey of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is JCFYAYVCWLMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F8NO9S/c1-17(2,8-35-27(30)31)7-32-16(29)34-9-33-15(28)12-6-10-5-11(37(22,23,24,25)26)3-4-13(10)36-14(12)18(19,20)21/h3-6,14H,7-9H2,1-2H3.
What are the key properties of (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
(2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 575.38 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-nitrooxypropoxy)carbonyloxymethyl 6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).