N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C10H9F3N2O4S — CID 58533485

IUPACN-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
SMILESCCS(=O)(=NC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9F3N2O4S/c1-2-20(19,14-9(16)10(11,12)13)8-5-3-7(4-6-8)15(17)18/h3-6H,2H2,1H3
InChIKeyHPTPQDNYPPOREW-UHFFFAOYSA-N
MW310.25 g/mol
LogP2.53
Rot. Bonds3

About N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 58533485) has the molecular formula C10H9F3N2O4S and a molecular weight of 310.25 g/mol. Its IUPAC name is N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
PubChem CID58533485
Molecular FormulaC10H9F3N2O4S
Molecular Weight310.25 g/mol
Exact Mass310.02
IUPAC NameN-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
SMILESCCS(=O)(=NC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H9F3N2O4S/c1-2-20(19,14-9(16)10(11,12)13)8-5-3-7(4-6-8)15(17)18/h3-6H,2H2,1H3
InChIKeyHPTPQDNYPPOREW-UHFFFAOYSA-N
XLogP2.53
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549766
(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one
CID 170561816
N-ethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]carbamate
CID 57356034
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
N-chloro-N'-(4-nitrophenyl)sulfonylethanimidamide
CID 5151579
4-nitrobenzenesulfonic acid
CID 160847002
4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide
CID 125136076
nitrobenzene;2,2,2-trifluoroacetic acid
CID 161110469
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077

Frequently Asked Questions

What is the IUPAC name of N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 58533485) is N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is CCS(=O)(=NC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
The InChIKey is HPTPQDNYPPOREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4S/c1-2-20(19,14-9(16)10(11,12)13)8-5-3-7(4-6-8)15(17)18/h3-6H,2H2,1H3.
What are the key properties of N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?
N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 310.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58533485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).