[3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate

C11H10F3NO4S — CID 166694178

IUPAC[3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate
SMILESNc1ccc(C2CS(=O)(=O)C2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO4S/c12-11(13,14)10(16)19-9-8(5-20(9,17)18)6-1-3-7(15)4-2-6/h1-4,8-9H,5,15H2
InChIKeyKCSFMCVBDYGEGU-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.21
Rot. Bonds2

About [3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate

[3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 166694178) has the molecular formula C11H10F3NO4S and a molecular weight of 309.27 g/mol. Its IUPAC name is [3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate
PubChem CID166694178
Molecular FormulaC11H10F3NO4S
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Name[3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate
SMILESNc1ccc(C2CS(=O)(=O)C2OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO4S/c12-11(13,14)10(16)19-9-8(5-20(9,17)18)6-1-3-7(15)4-2-6/h1-4,8-9H,5,15H2
InChIKeyKCSFMCVBDYGEGU-UHFFFAOYSA-N
XLogP1.21
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate (CID 166694178) is [3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate is Nc1ccc(C2CS(=O)(=O)C2OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is KCSFMCVBDYGEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4S/c12-11(13,14)10(16)19-9-8(5-20(9,17)18)6-1-3-7(15)4-2-6/h1-4,8-9H,5,15H2.
What are the key properties of [3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate?
[3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 309.27 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminophenyl)-1,1-dioxothietan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 166694178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).