3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid

C8H8F11NO5S2 — CID 139595799

IUPAC3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F11NO5S2/c9-4(10,5(11,12)7(15,16)17)6(13,14)8(18,19)27(24,25)20-2-1-3-26(21,22)23/h20H,1-3H2,(H,21,22,23)
InChIKeyKPWCWLRLXJLHTE-UHFFFAOYSA-N
MW471.27 g/mol
LogP2.24
Rot. Bonds9

About 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid (PubChem CID 139595799) has the molecular formula C8H8F11NO5S2 and a molecular weight of 471.27 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid
PubChem CID139595799
Molecular FormulaC8H8F11NO5S2
Molecular Weight471.27 g/mol
Exact Mass470.97
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F11NO5S2/c9-4(10,5(11,12)7(15,16)17)6(13,14)8(18,19)27(24,25)20-2-1-3-26(21,22)23/h20H,1-3H2,(H,21,22,23)
InChIKeyKPWCWLRLXJLHTE-UHFFFAOYSA-N
XLogP2.24
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.27
LogP ≤ 52.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid (CID 139595799) is 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is KPWCWLRLXJLHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F11NO5S2/c9-4(10,5(11,12)7(15,16)17)6(13,14)8(18,19)27(24,25)20-2-1-3-26(21,22)23/h20H,1-3H2,(H,21,22,23).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid?
3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 471.27 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 139595799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).