2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate

C14H8F11NO5S — CID 3553907

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESO=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H8F11NO5S/c15-10(16)12(19,20)14(24,25)11(17,18)5-31-9(27)4-32(30)8-2-1-6(13(21,22)23)3-7(8)26(28)29/h1-3,10H,4-5H2
InChIKeyRUZYHRLYUATARP-UHFFFAOYSA-N
MW511.27 g/mol
LogP4.44
Rot. Bonds9

About 2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate

2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (PubChem CID 3553907) has the molecular formula C14H8F11NO5S and a molecular weight of 511.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
PubChem CID3553907
Molecular FormulaC14H8F11NO5S
Molecular Weight511.27 g/mol
Exact Mass510.99
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESO=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H8F11NO5S/c15-10(16)12(19,20)14(24,25)11(17,18)5-31-9(27)4-32(30)8-2-1-6(13(21,22)23)3-7(8)26(28)29/h1-3,10H,4-5H2
InChIKeyRUZYHRLYUATARP-UHFFFAOYSA-N
XLogP4.44
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553905
[(2R)-butan-2-yl] 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11862249
cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40739651
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11888638
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191
(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 5261896
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40657256
2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate
CID 21209772
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-1,3-dinitro-5-(trifluoromethyl)benzene
CID 2781174
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate
CID 21209816
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate
CID 21209824

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (CID 3553907) is 2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is O=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The InChIKey is RUZYHRLYUATARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F11NO5S/c15-10(16)12(19,20)14(24,25)11(17,18)5-31-9(27)4-32(30)8-2-1-6(13(21,22)23)3-7(8)26(28)29/h1-3,10H,4-5H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate has a molecular weight of 511.27 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is sourced from PubChem (CID 3553907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).