3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid

C6H8F5NO5S — CID 58691856

IUPAC3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid
SMILESNCC(CS(=O)(=O)O)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H8F5NO5S/c7-5(8,6(9,10)11)4(13)17-3(1-12)2-18(14,15)16/h3H,1-2,12H2,(H,14,15,16)
InChIKeyZEJIRMVBHLWCSA-UHFFFAOYSA-N
MW301.19 g/mol
LogP-0.06
Rot. Bonds5

About 3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid

3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid (PubChem CID 58691856) has the molecular formula C6H8F5NO5S and a molecular weight of 301.19 g/mol. Its IUPAC name is 3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid
PubChem CID58691856
Molecular FormulaC6H8F5NO5S
Molecular Weight301.19 g/mol
Exact Mass301.00
IUPAC Name3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid
SMILESNCC(CS(=O)(=O)O)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H8F5NO5S/c7-5(8,6(9,10)11)4(13)17-3(1-12)2-18(14,15)16/h3H,1-2,12H2,(H,14,15,16)
InChIKeyZEJIRMVBHLWCSA-UHFFFAOYSA-N
XLogP-0.06
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid (CID 58691856) is 3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid is NCC(CS(=O)(=O)O)OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid?
The InChIKey is ZEJIRMVBHLWCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F5NO5S/c7-5(8,6(9,10)11)4(13)17-3(1-12)2-18(14,15)16/h3H,1-2,12H2,(H,14,15,16).
What are the key properties of 3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid?
3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid has a molecular weight of 301.19 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,2,3,3,3-pentafluoropropanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 58691856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).