methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate

C12H8F7NO5S2 — CID 3422014

IUPACmethyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate
SMILESCOC(=O)CS(=O)c1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8F7NO5S2/c1-25-9(21)5-27(24)8-3-2-6(4-7(8)20(22)23)26-12(18,19)10(13,14)11(15,16)17/h2-4H,5H2,1H3
InChIKeyCFIDAYJGYGIYEL-UHFFFAOYSA-N
MW443.32 g/mol
LogP3.76
Rot. Bonds7

About methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate

methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate (PubChem CID 3422014) has the molecular formula C12H8F7NO5S2 and a molecular weight of 443.32 g/mol. Its IUPAC name is methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate
PubChem CID3422014
Molecular FormulaC12H8F7NO5S2
Molecular Weight443.32 g/mol
Exact Mass442.97
IUPAC Namemethyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate
SMILESCOC(=O)CS(=O)c1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8F7NO5S2/c1-25-9(21)5-27(24)8-3-2-6(4-7(8)20(22)23)26-12(18,19)10(13,14)11(15,16)17/h2-4H,5H2,1H3
InChIKeyCFIDAYJGYGIYEL-UHFFFAOYSA-N
XLogP3.76
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate
CID 3422672
N-[2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-2-(4-methylsulfinyl-2-nitrophenyl)sulfinylacetamide
CID 21206347
1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
CID 21209871
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
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11888638
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(S)-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinyl]acetamide
CID 40807329
2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 21206312
2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553907
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40739651
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate?
The IUPAC name of methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate (CID 3422014) is methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate.
What is the SMILES notation for methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate?
The canonical SMILES for methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate is COC(=O)CS(=O)c1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate?
The InChIKey is CFIDAYJGYGIYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO5S2/c1-25-9(21)5-27(24)8-3-2-6(4-7(8)20(22)23)26-12(18,19)10(13,14)11(15,16)17/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate?
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate has a molecular weight of 443.32 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate is sourced from PubChem (CID 3422014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).