(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate

C16H10F3NO5S — CID 1194476

IUPAC(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESO=Cc1ccc(OC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H10F3NO5S/c17-16(18,19)11-3-6-14(13(7-11)20(23)24)26-9-15(22)25-12-4-1-10(8-21)2-5-12/h1-8H,9H2
InChIKeyCUFSKSWQJZEYSS-UHFFFAOYSA-N
MW385.32 g/mol
LogP4.12
Rot. Bonds6

About (4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate

(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 1194476) has the molecular formula C16H10F3NO5S and a molecular weight of 385.32 g/mol. Its IUPAC name is (4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID1194476
Molecular FormulaC16H10F3NO5S
Molecular Weight385.32 g/mol
Exact Mass385.02
IUPAC Name(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
SMILESO=Cc1ccc(OC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H10F3NO5S/c17-16(18,19)11-3-6-14(13(7-11)20(23)24)26-9-15(22)25-12-4-1-10(8-21)2-5-12/h1-8H,9H2
InChIKeyCUFSKSWQJZEYSS-UHFFFAOYSA-N
XLogP4.12
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 2779971
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24644483
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
(2R)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpropane-1,2-diol
CID 974778
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 60575278
(3-methyl-4-nitrophenyl) 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 55371784

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of (4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate (CID 1194476) is (4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for (4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for (4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is O=Cc1ccc(OC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is CUFSKSWQJZEYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO5S/c17-16(18,19)11-3-6-14(13(7-11)20(23)24)26-9-15(22)25-12-4-1-10(8-21)2-5-12/h1-8H,9H2.
What are the key properties of (4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate?
(4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 385.32 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 1194476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).