methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate

C13H12F3NO5S — CID 53436797

IUPACmethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)SCCOC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12F3NO5S/c1-21-11(18)12(13(14,15)16)10(22-6-7-23-12)8-2-4-9(5-3-8)17(19)20/h2-5,10H,6-7H2,1H3
InChIKeyJFVLEAVWTZLFPJ-UHFFFAOYSA-N
MW351.30 g/mol
LogP2.87
Rot. Bonds3

About methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate

methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate (PubChem CID 53436797) has the molecular formula C13H12F3NO5S and a molecular weight of 351.30 g/mol. Its IUPAC name is methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
PubChem CID53436797
Molecular FormulaC13H12F3NO5S
Molecular Weight351.30 g/mol
Exact Mass351.04
IUPAC Namemethyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)SCCOC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12F3NO5S/c1-21-11(18)12(13(14,15)16)10(22-6-7-23-12)8-2-4-9(5-3-8)17(19)20/h2-5,10H,6-7H2,1H3
InChIKeyJFVLEAVWTZLFPJ-UHFFFAOYSA-N
XLogP2.87
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate 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

2H-Pyran-2,4(3H)-dione, dihydro-3,3,5,5-tetramethyl-6-(4-nitrophenyl)-
CID 550685
3,3,5-Trimethyl-6-(4-nitrophenyl)oxane-2,4-dione
CID 2905521
Methyl 2-[acetyloxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 11818294
(2S,4R,6R)-2-(ethylthiomethyl)-4-methyl-6-(4-nitrophenyl)tetrahydro-2H-pyran-4-ol
CID 42599214
methyl (2S,3R)-3-hydroxy-3-(4-nitrophenyl)-2-(pentafluoro-lambda6-sulfanyl)propanoate
CID 139094743
Ethyl 2-(4-nitrophenyl)-2,5-dihydrofuran-3-carboxylate
CID 44240946
(4-Nitrophenyl)methyl 2-(trifluoromethylsulfanyl)acetate
CID 162538832
Ethyl 2,2-difluoro-3-hydroxy-3-(4-nitrophenyl)propanoate
CID 23157603
(4-Nitrophenyl)methyl 4-fluoro-3-oxopentanoate
CID 141454805
2,2-Difluoro-4-methyl-3-(4-nitrobenzoyl)oxypentanoate
CID 171599763
Ethyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate
CID 178113434
Propyl 4,4,4-trifluoro-3-hydroxy-3-(4-nitrophenyl)butanoate
CID 178113746

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
The IUPAC name of methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate (CID 53436797) is methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate.
What is the SMILES notation for methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
The canonical SMILES for methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate is COC(=O)C1(C(F)(F)F)SCCOC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
The InChIKey is JFVLEAVWTZLFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S/c1-21-11(18)12(13(14,15)16)10(22-6-7-23-12)8-2-4-9(5-3-8)17(19)20/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate?
methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate has a molecular weight of 351.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate is sourced from PubChem (CID 53436797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).