2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate

C12H8F7NO6S — CID 2133554

IUPAC2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate
SMILESO=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)F
InChIInChI=1S/C12H8F7NO6S/c13-10(14)11(15,16)5-26-9(21)4-27(24,25)8-2-1-6(12(17,18)19)3-7(8)20(22)23/h1-3,10H,4-5H2
InChIKeyCVSQCJRLWHFFAM-UHFFFAOYSA-N
MW427.25 g/mol
LogP2.83
Rot. Bonds7

About 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate

2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate (PubChem CID 2133554) has the molecular formula C12H8F7NO6S and a molecular weight of 427.25 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate
PubChem CID2133554
Molecular FormulaC12H8F7NO6S
Molecular Weight427.25 g/mol
Exact Mass427.00
IUPAC Name2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate
SMILESO=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)F
InChIInChI=1S/C12H8F7NO6S/c13-10(14)11(15,16)5-26-9(21)4-27(24,25)8-2-1-6(12(17,18)19)3-7(8)20(22)23/h1-3,10H,4-5H2
InChIKeyCVSQCJRLWHFFAM-UHFFFAOYSA-N
XLogP2.83
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.83
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'}

Analyze 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate with MolForge

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Related Compounds

2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
CID 699514
1-(Ethenesulfonyl)-2-nitro-4-(trifluoromethyl)benzene
CID 2820063
(4-Methylphenyl)[2-nitro-4-(trifluoromethyl)phenyl]dioxo-lambda~6~-sulfane
CID 2819983
Hydroxy(2-(phenylsulfonyl)-5-(trifluoromethyl)phenyl)azane oxide
CID 236551
4-Methylsulfonyl-3-nitrobenzotrifluoride
CID 1802010
Ethyl 2-((2-nitro-4-(trifluoromethyl)phenyl)thio)acetate
CID 2916371
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid methyl ester
CID 1543530
Ethyl 2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 172436813
Cyclohexyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetate
CID 1192958
2-(4-Cyano-2-nitrophenyl)sulfanylethyl acetate
CID 2740702
Methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 699481
Methylethyl 2-[2-nitro-4-(trifluoromethyl)phenylthio]acetate
CID 798548

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate (CID 2133554) is 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate is O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate?
The InChIKey is CVSQCJRLWHFFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO6S/c13-10(14)11(15,16)5-26-9(21)4-27(24,25)8-2-1-6(12(17,18)19)3-7(8)20(22)23/h1-3,10H,4-5H2.
What are the key properties of 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate?
2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate has a molecular weight of 427.25 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate is sourced from PubChem (CID 2133554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).