4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid

C15H5F19O4S — CID 6453825

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OC(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)cc1
InChIInChI=1S/C15H5F19O4S/c16-7(17,8(18,19)10(22,23)12(26,27)14(30,31)32)9(20,21)11(24,25)13(28,29)15(33,34)38-5-1-3-6(4-2-5)39(35,36)37/h1-4H,(H,35,36,37)
InChIKeyPQUGBEJJPGIGIH-UHFFFAOYSA-N
MW642.23 g/mol
LogP6.91
Rot. Bonds10

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid (PubChem CID 6453825) has the molecular formula C15H5F19O4S and a molecular weight of 642.23 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid
PubChem CID6453825
Molecular FormulaC15H5F19O4S
Molecular Weight642.23 g/mol
Exact Mass641.96
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OC(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)cc1
InChIInChI=1S/C15H5F19O4S/c16-7(17,8(18,19)10(22,23)12(26,27)14(30,31)32)9(20,21)11(24,25)13(28,29)15(33,34)38-5-1-3-6(4-2-5)39(35,36)37/h1-4H,(H,35,36,37)
InChIKeyPQUGBEJJPGIGIH-UHFFFAOYSA-N
XLogP6.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.23
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid (CID 6453825) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid is O=S(=O)(O)c1ccc(OC(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)cc1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid?
The InChIKey is PQUGBEJJPGIGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F19O4S/c16-7(17,8(18,19)10(22,23)12(26,27)14(30,31)32)9(20,21)11(24,25)13(28,29)15(33,34)38-5-1-3-6(4-2-5)39(35,36)37/h1-4H,(H,35,36,37).
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid?
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid has a molecular weight of 642.23 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)benzenesulfonic acid is sourced from PubChem (CID 6453825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).