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

C12H8F7NO4S — CID 2133542

IUPAC2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)F
InChIInChI=1S/C12H8F7NO4S/c13-10(14)11(15,16)5-24-9(21)4-25-8-2-1-6(12(17,18)19)3-7(8)20(22)23/h1-3,10H,4-5H2
InChIKeyRFVWCCKQQKYQDJ-UHFFFAOYSA-N
MW395.25 g/mol
LogP4.15
Rot. Bonds7

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

2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 2133542) has the molecular formula C12H8F7NO4S and a molecular weight of 395.25 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID2133542
Molecular FormulaC12H8F7NO4S
Molecular Weight395.25 g/mol
Exact Mass395.01
IUPAC Name2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)C(F)F
InChIInChI=1S/C12H8F7NO4S/c13-10(14)11(15,16)5-24-9(21)4-25-8-2-1-6(12(17,18)19)3-7(8)20(22)23/h1-3,10H,4-5H2
InChIKeyRFVWCCKQQKYQDJ-UHFFFAOYSA-N
XLogP4.15
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 54.15
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

alpha,alpha,alpha-Trifluoro-3-nitro-4-(phenylthio)toluene
CID 67667
3-{[2-Nitro-4-(trifluoromethyl)phenyl]thio}-1,2-propanediol
CID 2965100
2-Nitro-1-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-4-(trifluoromethyl)benzene
CID 236554
4-Methylthio-3-nitrobenzotrifluoride
CID 2775520
2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
CID 699514
Ethyl 2-((2-nitro-4-(trifluoromethyl)phenyl)thio)acetate
CID 2916371
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid methyl ester
CID 1543530
2-Nitro-1-propan-2-ylsulfanyl-4-(trifluoromethyl)benzene
CID 2823277
Cyclohexyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetate
CID 1192958
2-Nitro-1-propylsulfanyl-4-(trifluoromethyl)benzene
CID 125487128
2-(4-Cyano-2-nitrophenyl)sulfanylethyl acetate
CID 2740702
Methyl 2-(5-methyl-2-nitrophenylthio)acetate
CID 18952085

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (CID 2133542) is 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is O=C(CSc1ccc(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]sulfanylacetate?
The InChIKey is RFVWCCKQQKYQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7NO4S/c13-10(14)11(15,16)5-24-9(21)4-25-8-2-1-6(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]sulfanylacetate?
2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 395.25 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 2133542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).