3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide

C8H9F3N2O3S — CID 134588566

IUPAC3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESNc1cc(OCC(F)(F)F)cc(S(N)(=O)=O)c1
InChIInChI=1S/C8H9F3N2O3S/c9-8(10,11)4-16-6-1-5(12)2-7(3-6)17(13,14)15/h1-3H,4,12H2,(H2,13,14,15)
InChIKeyMLEIIRQRZDBJSJ-UHFFFAOYSA-N
MW270.23 g/mol
LogP0.86
Rot. Bonds3

About 3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 134588566) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is 3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID134588566
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Name3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESNc1cc(OCC(F)(F)F)cc(S(N)(=O)=O)c1
InChIInChI=1S/C8H9F3N2O3S/c9-8(10,11)4-16-6-1-5(12)2-7(3-6)17(13,14)15/h1-3H,4,12H2,(H2,13,14,15)
InChIKeyMLEIIRQRZDBJSJ-UHFFFAOYSA-N
XLogP0.86
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 134588566) is 3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide is Nc1cc(OCC(F)(F)F)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is MLEIIRQRZDBJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c9-8(10,11)4-16-6-1-5(12)2-7(3-6)17(13,14)15/h1-3H,4,12H2,(H2,13,14,15).
What are the key properties of 3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 270.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 134588566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).