2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate

C10H8F3NO6S — CID 3421449

IUPAC2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
SMILESO=C(CS(=O)(=O)c1ccccc1[N+](=O)[O-])OCC(F)(F)F
InChIInChI=1S/C10H8F3NO6S/c11-10(12,13)6-20-9(15)5-21(18,19)8-4-2-1-3-7(8)14(16)17/h1-4H,5-6H2
InChIKeyKAHJDVVXAMNCGW-UHFFFAOYSA-N
MW327.24 g/mol
LogP1.47
Rot. Bonds5

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

2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate (PubChem CID 3421449) has the molecular formula C10H8F3NO6S and a molecular weight of 327.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
PubChem CID3421449
Molecular FormulaC10H8F3NO6S
Molecular Weight327.24 g/mol
Exact Mass327.00
IUPAC Name2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
SMILESO=C(CS(=O)(=O)c1ccccc1[N+](=O)[O-])OCC(F)(F)F
InChIInChI=1S/C10H8F3NO6S/c11-10(12,13)6-20-9(15)5-21(18,19)8-4-2-1-3-7(8)14(16)17/h1-4H,5-6H2
InChIKeyKAHJDVVXAMNCGW-UHFFFAOYSA-N
XLogP1.47
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate 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

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2-nitrophenyl)sulfonylacetate
CID 21209816
2-(2-nitrophenyl)sulfonylacetic acid;3,3,3-trifluoro-2,2-dihydroxypropanoic acid
CID 159108968
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-(2,4-dinitrophenyl)sulfonylacetate
CID 21209824
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
N-(2-nitrophenyl)sulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 177397515
2,2,3,3,4,4,5,5-octafluoropentyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfonylacetate
CID 21209772
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate
CID 3422672
ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate
CID 3250398
1-(4-methylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)sulfonylethanone
CID 7783962
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate
CID 51087549

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate (CID 3421449) is 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate is O=C(CS(=O)(=O)c1ccccc1[N+](=O)[O-])OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate?
The InChIKey is KAHJDVVXAMNCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO6S/c11-10(12,13)6-20-9(15)5-21(18,19)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)sulfonylacetate?
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate has a molecular weight of 327.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate is sourced from PubChem (CID 3421449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).