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

C11H7F6NO4S — CID 1321020

IUPAC2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)F
InChIInChI=1S/C11H7F6NO4S/c12-10(13,14)5-22-9(19)4-23-8-2-1-6(11(15,16)17)3-7(8)18(20)21/h1-3H,4-5H2
InChIKeyKFNKBMGRJNFBJD-UHFFFAOYSA-N
MW363.24 g/mol
LogP3.81
Rot. Bonds5

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

2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 1321020) has the molecular formula C11H7F6NO4S and a molecular weight of 363.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID1321020
Molecular FormulaC11H7F6NO4S
Molecular Weight363.24 g/mol
Exact Mass363.00
IUPAC Name2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)F
InChIInChI=1S/C11H7F6NO4S/c12-10(13,14)5-22-9(19)4-23-8-2-1-6(11(15,16)17)3-7(8)18(20)21/h1-3H,4-5H2
InChIKeyKFNKBMGRJNFBJD-UHFFFAOYSA-N
XLogP3.81
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 53.81
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'}

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Related Compounds

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
1-(Ethenesulfonyl)-2-nitro-4-(trifluoromethyl)benzene
CID 2820063
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 2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (CID 1321020) is 2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is KFNKBMGRJNFBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NO4S/c12-10(13,14)5-22-9(19)4-23-8-2-1-6(11(15,16)17)3-7(8)18(20)21/h1-3H,4-5H2.
What are the key properties of 2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 363.24 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 1321020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).