propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate

C12H12F3NO4S — CID 798548

IUPACpropan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3NO4S/c1-7(2)20-11(17)6-21-10-4-3-8(12(13,14)15)5-9(10)16(18)19/h3-5,7H,6H2,1-2H3
InChIKeyQWOHRNYYOXFYSA-UHFFFAOYSA-N
MW323.29 g/mol
LogP3.66
Rot. Bonds5

About propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate

propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 798548) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID798548
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Namepropan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3NO4S/c1-7(2)20-11(17)6-21-10-4-3-8(12(13,14)15)5-9(10)16(18)19/h3-5,7H,6H2,1-2H3
InChIKeyQWOHRNYYOXFYSA-UHFFFAOYSA-N
XLogP3.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 53.66
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
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
2-[2,6-Dinitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 310242
Methyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 699481

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (CID 798548) is propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is CC(C)OC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is QWOHRNYYOXFYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-7(2)20-11(17)6-21-10-4-3-8(12(13,14)15)5-9(10)16(18)19/h3-5,7H,6H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 323.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 798548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).