3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid

C9H8F13NO5S2 — CID 139595388

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)C(F)(F)F
InChIInChI=1S/C9H8F13NO5S2/c10-4(11,6(14,15)8(18,19)20)5(12,13)7(16,17)9(21,22)30(27,28)23-2-1-3-29(24,25)26/h23H,1-3H2,(H,24,25,26)
InChIKeyIFYYQLFVVGOIPH-UHFFFAOYSA-N
MW521.27 g/mol
LogP2.88
Rot. Bonds10

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid (PubChem CID 139595388) has the molecular formula C9H8F13NO5S2 and a molecular weight of 521.27 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid
PubChem CID139595388
Molecular FormulaC9H8F13NO5S2
Molecular Weight521.27 g/mol
Exact Mass520.96
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)C(F)(F)F
InChIInChI=1S/C9H8F13NO5S2/c10-4(11,6(14,15)8(18,19)20)5(12,13)7(16,17)9(21,22)30(27,28)23-2-1-3-29(24,25)26/h23H,1-3H2,(H,24,25,26)
InChIKeyIFYYQLFVVGOIPH-UHFFFAOYSA-N
XLogP2.88
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.27
LogP ≤ 52.88
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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid (CID 139595388) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)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)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is IFYYQLFVVGOIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F13NO5S2/c10-4(11,6(14,15)8(18,19)20)5(12,13)7(16,17)9(21,22)30(27,28)23-2-1-3-29(24,25)26/h23H,1-3H2,(H,24,25,26).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 521.27 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 139595388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).