ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate

C18H14F3NO7S — CID 42228191

IUPACethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)C[S@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14F3NO7S/c1-2-28-17(24)12-5-3-4-6-14(12)29-16(23)10-30(27)15-8-7-11(18(19,20)21)9-13(15)22(25)26/h3-9H,2,10H2,1H3/t30-/m0/s1
InChIKeyGELMORDCPXZOEE-PMERELPUSA-N
MW445.37 g/mol
LogP3.50
Rot. Bonds7

About ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate

ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate (PubChem CID 42228191) has the molecular formula C18H14F3NO7S and a molecular weight of 445.37 g/mol. Its IUPAC name is ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
PubChem CID42228191
Molecular FormulaC18H14F3NO7S
Molecular Weight445.37 g/mol
Exact Mass445.04
IUPAC Nameethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
SMILESCCOC(=O)c1ccccc1OC(=O)C[S@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14F3NO7S/c1-2-28-17(24)12-5-3-4-6-14(12)29-16(23)10-30(27)15-8-7-11(18(19,20)21)9-13(15)22(25)26/h3-9H,2,10H2,1H3/t30-/m0/s1
InChIKeyGELMORDCPXZOEE-PMERELPUSA-N
XLogP3.50
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate 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

ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate
CID 11890857
(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 5261896
3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553905
[(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
cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40739651
(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40657256
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate?
The IUPAC name of ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate (CID 42228191) is ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate.
What is the SMILES notation for ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate?
The canonical SMILES for ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate is CCOC(=O)c1ccccc1OC(=O)C[S@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate?
The InChIKey is GELMORDCPXZOEE-PMERELPUSA-N. The full InChI is InChI=1S/C18H14F3NO7S/c1-2-28-17(24)12-5-3-4-6-14(12)29-16(23)10-30(27)15-8-7-11(18(19,20)21)9-13(15)22(25)26/h3-9H,2,10H2,1H3/t30-/m0/s1.
What are the key properties of ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate?
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate has a molecular weight of 445.37 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate is sourced from PubChem (CID 42228191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).