3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid

C5H8F5NO5S2 — CID 163323932

IUPAC3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H8F5NO5S2/c6-4(7,8)5(9,10)18(15,16)11-2-1-3-17(12,13)14/h11H,1-3H2,(H,12,13,14)
InChIKeyRNRXXRAIQNUKCT-UHFFFAOYSA-N
MW321.25 g/mol
LogP0.34
Rot. Bonds6

About 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid

3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid (PubChem CID 163323932) has the molecular formula C5H8F5NO5S2 and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid
PubChem CID163323932
Molecular FormulaC5H8F5NO5S2
Molecular Weight321.25 g/mol
Exact Mass320.98
IUPAC Name3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H8F5NO5S2/c6-4(7,8)5(9,10)18(15,16)11-2-1-3-17(12,13)14/h11H,1-3H2,(H,12,13,14)
InChIKeyRNRXXRAIQNUKCT-UHFFFAOYSA-N
XLogP0.34
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-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 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid (CID 163323932) is 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is RNRXXRAIQNUKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F5NO5S2/c6-4(7,8)5(9,10)18(15,16)11-2-1-3-17(12,13)14/h11H,1-3H2,(H,12,13,14).
What are the key properties of 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid?
3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 321.25 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 163323932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).