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

C12H12F3NO5S — CID 807626

IUPACpropan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESCC(C)OC(=O)CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3NO5S/c1-7(2)21-11(17)6-22(20)10-4-3-8(12(13,14)15)5-9(10)16(18)19/h3-5,7H,6H2,1-2H3
InChIKeyINWSNHNSNKURDR-UHFFFAOYSA-N
MW339.29 g/mol
LogP2.67
Rot. Bonds5

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

propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (PubChem CID 807626) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
PubChem CID807626
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Namepropan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESCC(C)OC(=O)CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F3NO5S/c1-7(2)21-11(17)6-22(20)10-4-3-8(12(13,14)15)5-9(10)16(18)19/h3-5,7H,6H2,1-2H3
InChIKeyINWSNHNSNKURDR-UHFFFAOYSA-N
XLogP2.67
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 52.67
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
Benzene, 1-(methylsulfinyl)-2-nitro-4-(trifluoromethyl)-
CID 2819902
2-((2-Nitro-4-(trifluoromethyl)phenyl)thio)acetic acid
CID 699514
1-(Ethenesulfonyl)-2-nitro-4-(trifluoromethyl)benzene
CID 2820063
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
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 propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The IUPAC name of propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (CID 807626) is propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.
What is the SMILES notation for propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The canonical SMILES for propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is CC(C)OC(=O)CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The InChIKey is INWSNHNSNKURDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5S/c1-7(2)21-11(17)6-22(20)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]sulfinylacetate?
propan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate has a molecular weight of 339.29 g/mol, XLogP of 2.67, 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]sulfinylacetate is sourced from PubChem (CID 807626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).