3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid

C12H8F19NO5S2 — CID 163323934

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)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)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F19NO5S2/c13-4(14,5(15,16)7(19,20)9(23,24)11(27,28)29)6(17,18)8(21,22)10(25,26)12(30,31)39(36,37)32-2-1-3-38(33,34)35/h32H,1-3H2,(H,33,34,35)
InChIKeyIAVYXGSYGLIDSZ-UHFFFAOYSA-N
MW671.29 g/mol
LogP4.79
Rot. Bonds13

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid (PubChem CID 163323934) has the molecular formula C12H8F19NO5S2 and a molecular weight of 671.29 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid
PubChem CID163323934
Molecular FormulaC12H8F19NO5S2
Molecular Weight671.29 g/mol
Exact Mass670.95
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)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)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F19NO5S2/c13-4(14,5(15,16)7(19,20)9(23,24)11(27,28)29)6(17,18)8(21,22)10(25,26)12(30,31)39(36,37)32-2-1-3-38(33,34)35/h32H,1-3H2,(H,33,34,35)
InChIKeyIAVYXGSYGLIDSZ-UHFFFAOYSA-N
XLogP4.79
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.29
LogP ≤ 54.79
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-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid (CID 163323934) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)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)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid?
The InChIKey is IAVYXGSYGLIDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F19NO5S2/c13-4(14,5(15,16)7(19,20)9(23,24)11(27,28)29)6(17,18)8(21,22)10(25,26)12(30,31)39(36,37)32-2-1-3-38(33,34)35/h32H,1-3H2,(H,33,34,35).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid has a molecular weight of 671.29 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 163323934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).