azane;1,1,2-trifluorobutane-1-sulfonic acid

C4H10F3NO3S — CID 173170473

IUPACazane;1,1,2-trifluorobutane-1-sulfonic acid
SMILESCCC(F)C(F)(F)S(=O)(=O)O.N
InChIInChI=1S/C4H7F3O3S.H3N/c1-2-3(5)4(6,7)11(8,9)10;/h3H,2H2,1H3,(H,8,9,10);1H3
InChIKeyLXAOARPUZWHWCI-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.38
Rot. Bonds3

About azane;1,1,2-trifluorobutane-1-sulfonic acid

azane;1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 173170473) has the molecular formula C4H10F3NO3S and a molecular weight of 209.19 g/mol. Its IUPAC name is azane;1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Nameazane;1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID173170473
Molecular FormulaC4H10F3NO3S
Molecular Weight209.19 g/mol
Exact Mass209.03
IUPAC Nameazane;1,1,2-trifluorobutane-1-sulfonic acid
SMILESCCC(F)C(F)(F)S(=O)(=O)O.N
InChIInChI=1S/C4H7F3O3S.H3N/c1-2-3(5)4(6,7)11(8,9)10;/h3H,2H2,1H3,(H,8,9,10);1H3
InChIKeyLXAOARPUZWHWCI-UHFFFAOYSA-N
XLogP1.38
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze azane;1,1,2-trifluorobutane-1-sulfonic acid 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 azane;1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of azane;1,1,2-trifluorobutane-1-sulfonic acid (CID 173170473) is azane;1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for azane;1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for azane;1,1,2-trifluorobutane-1-sulfonic acid is CCC(F)C(F)(F)S(=O)(=O)O.N.
What is the InChIKey of azane;1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is LXAOARPUZWHWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S.H3N/c1-2-3(5)4(6,7)11(8,9)10;/h3H,2H2,1H3,(H,8,9,10);1H3.
What are the key properties of azane;1,1,2-trifluorobutane-1-sulfonic acid?
azane;1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 209.19 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 173170473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).