2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate

C10H8F3NO5S — CID 3546534

IUPAC2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
SMILESO=C(CS(=O)c1ccccc1[N+](=O)[O-])OCC(F)(F)F
InChIInChI=1S/C10H8F3NO5S/c11-10(12,13)6-19-9(15)5-20(18)8-4-2-1-3-7(8)14(16)17/h1-4H,5-6H2
InChIKeyCOEGBGLCAPYXGI-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.81
Rot. Bonds5

About 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate

2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate (PubChem CID 3546534) has the molecular formula C10H8F3NO5S and a molecular weight of 311.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
PubChem CID3546534
Molecular FormulaC10H8F3NO5S
Molecular Weight311.24 g/mol
Exact Mass311.01
IUPAC Name2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
SMILESO=C(CS(=O)c1ccccc1[N+](=O)[O-])OCC(F)(F)F
InChIInChI=1S/C10H8F3NO5S/c11-10(12,13)6-19-9(15)5-20(18)8-4-2-1-3-7(8)14(16)17/h1-4H,5-6H2
InChIKeyCOEGBGLCAPYXGI-UHFFFAOYSA-N
XLogP1.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.81
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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Related Compounds

phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
CID 3421449
2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553907
ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate
CID 11890857
(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate
CID 11864022
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191
4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone
CID 64640115
benzyl 5-(2-nitrophenyl)sulfinylpentanoate
CID 45102548

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate (CID 3546534) is 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate is O=C(CS(=O)c1ccccc1[N+](=O)[O-])OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate?
The InChIKey is COEGBGLCAPYXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO5S/c11-10(12,13)6-19-9(15)5-20(18)8-4-2-1-3-7(8)14(16)17/h1-4H,5-6H2.
What are the key properties of 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate?
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate has a molecular weight of 311.24 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate is sourced from PubChem (CID 3546534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).