tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate

C13H16F3NO4S — CID 141328818

IUPACtert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO4S/c1-12(2,3)21-11(18)8-22(19,20)17-10-6-4-5-9(7-10)13(14,15)16/h4-7,17H,8H2,1-3H3
InChIKeyBERRDMGFEFLTGS-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate

tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate (PubChem CID 141328818) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate
PubChem CID141328818
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC Nametert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO4S/c1-12(2,3)21-11(18)8-22(19,20)17-10-6-4-5-9(7-10)13(14,15)16/h4-7,17H,8H2,1-3H3
InChIKeyBERRDMGFEFLTGS-UHFFFAOYSA-N
XLogP2.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The IUPAC name of tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate (CID 141328818) is tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate.
What is the SMILES notation for tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The canonical SMILES for tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate is CC(C)(C)OC(=O)CS(=O)(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
The InChIKey is BERRDMGFEFLTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4S/c1-12(2,3)21-11(18)8-22(19,20)17-10-6-4-5-9(7-10)13(14,15)16/h4-7,17H,8H2,1-3H3.
What are the key properties of tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate?
tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate has a molecular weight of 339.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(trifluoromethyl)phenyl]sulfamoyl]acetate is sourced from PubChem (CID 141328818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).