3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate

C14H16F3NO5S — CID 3553905

IUPAC3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESCC(C)CCOC(=O)CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16F3NO5S/c1-9(2)5-6-23-13(19)8-24(22)12-4-3-10(14(15,16)17)7-11(12)18(20)21/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyYGVDKUOLERODLU-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.31
Rot. Bonds7

About 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate

3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (PubChem CID 3553905) has the molecular formula C14H16F3NO5S and a molecular weight of 367.35 g/mol. Its IUPAC name is 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.

Molecular Properties

Compound Name3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
PubChem CID3553905
Molecular FormulaC14H16F3NO5S
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Name3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESCC(C)CCOC(=O)CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16F3NO5S/c1-9(2)5-6-23-13(19)8-24(22)12-4-3-10(14(15,16)17)7-11(12)18(20)21/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyYGVDKUOLERODLU-UHFFFAOYSA-N
XLogP3.31
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.31
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'}

Analyze 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-butan-2-yl] 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11862249
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11888638
2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553907
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191
cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40739651
(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 5261896
(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40657256
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate
CID 3422014
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
2-(4-methylsulfinyl-2-nitrophenyl)sulfinyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21209912
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The IUPAC name of 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (CID 3553905) is 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.
What is the SMILES notation for 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The canonical SMILES for 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is CC(C)CCOC(=O)CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The InChIKey is YGVDKUOLERODLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO5S/c1-9(2)5-6-23-13(19)8-24(22)12-4-3-10(14(15,16)17)7-11(12)18(20)21/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate has a molecular weight of 367.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is sourced from PubChem (CID 3553905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).