benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate

C16H12F3NO5S — CID 1189522

IUPACbenzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESO=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C16H12F3NO5S/c17-16(18,19)12-6-7-14(13(8-12)20(22)23)26(24)10-15(21)25-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyWTIRMCRXYLOCRF-UHFFFAOYSA-N
MW387.34 g/mol
LogP3.46
Rot. Bonds6

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

benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (PubChem CID 1189522) has the molecular formula C16H12F3NO5S and a molecular weight of 387.34 g/mol. Its IUPAC name is benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.

Molecular Properties

Compound Namebenzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
PubChem CID1189522
Molecular FormulaC16H12F3NO5S
Molecular Weight387.34 g/mol
Exact Mass387.04
IUPAC Namebenzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESO=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1ccccc1
InChIInChI=1S/C16H12F3NO5S/c17-16(18,19)12-6-7-14(13(8-12)20(22)23)26(24)10-15(21)25-9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyWTIRMCRXYLOCRF-UHFFFAOYSA-N
XLogP3.46
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.46
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 benzyl 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

2-(4-Methylsulfonyl-2-nitrophenyl)sulfinylacetic acid (phenylmethyl) ester
CID 1189521
4-(Propylsulfonyl)benzyl (4-nitrophenyl)acetate
CID 1300606
(4-Nitrophenyl)methyl 3-(benzenesulfonyl)propanoate
CID 9452462
Phenyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetate
CID 1189526
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid methyl ester
CID 1543530
Cyclohexyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetate
CID 1192958
[3-(Trifluoromethyl)phenyl]methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620639
Isopropyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetate
CID 807626
Benzyl ({2-nitro-4-[(trifluoromethyl)sulfonyl]phenyl}sulfinyl)acetate
CID 1189520
Cyclohexyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl}acetate
CID 1189525
2,2,3,3-Tetrafluoropropyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylacetate
CID 2133554
(3-Nitrophenyl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 2575836

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The IUPAC name of benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (CID 1189522) is benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.
What is the SMILES notation for benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The canonical SMILES for benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is O=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The InChIKey is WTIRMCRXYLOCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO5S/c17-16(18,19)12-6-7-14(13(8-12)20(22)23)26(24)10-15(21)25-9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate has a molecular weight of 387.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is sourced from PubChem (CID 1189522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).