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

C10H8F3NO4S — CID 16641128

IUPACmethyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H8F3NO4S/c1-18-9(15)5-19-8-3-2-6(14(16)17)4-7(8)10(11,12)13/h2-4H,5H2,1H3
InChIKeyNHRUKPYRWRGKMA-UHFFFAOYSA-N
MW295.24 g/mol
LogP2.88
Rot. Bonds4

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

methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate (PubChem CID 16641128) has the molecular formula C10H8F3NO4S and a molecular weight of 295.24 g/mol. Its IUPAC name is methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate
PubChem CID16641128
Molecular FormulaC10H8F3NO4S
Molecular Weight295.24 g/mol
Exact Mass295.01
IUPAC Namemethyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate
SMILESCOC(=O)CSc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H8F3NO4S/c1-18-9(15)5-19-8-3-2-6(14(16)17)4-7(8)10(11,12)13/h2-4H,5H2,1H3
InChIKeyNHRUKPYRWRGKMA-UHFFFAOYSA-N
XLogP2.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 52.88
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate (CID 16641128) is methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate is COC(=O)CSc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate?
The InChIKey is NHRUKPYRWRGKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4S/c1-18-9(15)5-19-8-3-2-6(14(16)17)4-7(8)10(11,12)13/h2-4H,5H2,1H3.
What are the key properties of methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate?
methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate has a molecular weight of 295.24 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 16641128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).