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

C12H8F7NO6S2 — CID 3422672

IUPACmethyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8F7NO6S2/c1-26-9(21)5-28(24,25)8-3-2-6(4-7(8)20(22)23)27-12(18,19)10(13,14)11(15,16)17/h2-4H,5H2,1H3
InChIKeyCMMQKVSCLVMKOT-UHFFFAOYSA-N
MW459.32 g/mol
LogP3.42
Rot. Bonds7

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

methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate (PubChem CID 3422672) has the molecular formula C12H8F7NO6S2 and a molecular weight of 459.32 g/mol. Its IUPAC name is methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate
PubChem CID3422672
Molecular FormulaC12H8F7NO6S2
Molecular Weight459.32 g/mol
Exact Mass458.97
IUPAC Namemethyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8F7NO6S2/c1-26-9(21)5-28(24,25)8-3-2-6(4-7(8)20(22)23)27-12(18,19)10(13,14)11(15,16)17/h2-4H,5H2,1H3
InChIKeyCMMQKVSCLVMKOT-UHFFFAOYSA-N
XLogP3.42
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]sulfinylacetate
CID 3422014
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
CID 23274961
ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate
CID 3250398
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
CID 3421449
2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate
CID 21209772
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate
CID 21209824
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate
CID 21209816
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 104858875
ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate
CID 3250626
N-methyl-N-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 167506648
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate (CID 3422672) is methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate is COC(=O)CS(=O)(=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]sulfonylacetate?
The InChIKey is CMMQKVSCLVMKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO6S2/c1-26-9(21)5-28(24,25)8-3-2-6(4-7(8)20(22)23)27-12(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]sulfonylacetate?
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate has a molecular weight of 459.32 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]sulfonylacetate is sourced from PubChem (CID 3422672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).