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

C6H8F7NO5S2 — CID 139595508

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H8F7NO5S2/c7-4(8,5(9,10)11)6(12,13)21(18,19)14-2-1-3-20(15,16)17/h14H,1-3H2,(H,15,16,17)
InChIKeyIXWMYPLKYQPDCA-UHFFFAOYSA-N
MW371.25 g/mol
LogP0.97
Rot. Bonds7

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

3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid (PubChem CID 139595508) has the molecular formula C6H8F7NO5S2 and a molecular weight of 371.25 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid
PubChem CID139595508
Molecular FormulaC6H8F7NO5S2
Molecular Weight371.25 g/mol
Exact Mass370.97
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H8F7NO5S2/c7-4(8,5(9,10)11)6(12,13)21(18,19)14-2-1-3-20(15,16)17/h14H,1-3H2,(H,15,16,17)
InChIKeyIXWMYPLKYQPDCA-UHFFFAOYSA-N
XLogP0.97
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 50.97
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-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)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-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid (CID 139595508) is 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is IXWMYPLKYQPDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F7NO5S2/c7-4(8,5(9,10)11)6(12,13)21(18,19)14-2-1-3-20(15,16)17/h14H,1-3H2,(H,15,16,17).
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid?
3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 371.25 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 139595508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).