2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

C13H15F3N2O4S — CID 150343383

IUPAC2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESNNC(=O)C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCCO1
InChIInChI=1S/C13H15F3N2O4S/c14-13(15,16)9-4-3-5-10(8-9)23(20,21)12(11(19)18-17)6-1-2-7-22-12/h3-5,8H,1-2,6-7,17H2,(H,18,19)
InChIKeyGSEJKXIKTAMOAA-UHFFFAOYSA-N
MW352.33 g/mol
LogP1.37
Rot. Bonds3

About 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide

2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (PubChem CID 150343383) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
PubChem CID150343383
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide
SMILESNNC(=O)C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCCO1
InChIInChI=1S/C13H15F3N2O4S/c14-13(15,16)9-4-3-5-10(8-9)23(20,21)12(11(19)18-17)6-1-2-7-22-12/h3-5,8H,1-2,6-7,17H2,(H,18,19)
InChIKeyGSEJKXIKTAMOAA-UHFFFAOYSA-N
XLogP1.37
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide (CID 150343383) is 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is NNC(=O)C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCCO1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
The InChIKey is GSEJKXIKTAMOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c14-13(15,16)9-4-3-5-10(8-9)23(20,21)12(11(19)18-17)6-1-2-7-22-12/h3-5,8H,1-2,6-7,17H2,(H,18,19).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide?
2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide has a molecular weight of 352.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbohydrazide is sourced from PubChem (CID 150343383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).