4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid

C11H7F9O3S — CID 87155098

IUPAC4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F9O3S/c12-8(13,9(14,15)10(16,17)11(18,19)20)5-6-1-3-7(4-2-6)24(21,22)23/h1-4H,5H2,(H,21,22,23)
InChIKeyYMKSOIFIGMKINO-UHFFFAOYSA-N
MW390.22 g/mol
LogP3.94
Rot. Bonds5

About 4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid

4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid (PubChem CID 87155098) has the molecular formula C11H7F9O3S and a molecular weight of 390.22 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid
PubChem CID87155098
Molecular FormulaC11H7F9O3S
Molecular Weight390.22 g/mol
Exact Mass390.00
IUPAC Name4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F9O3S/c12-8(13,9(14,15)10(16,17)11(18,19)20)5-6-1-3-7(4-2-6)24(21,22)23/h1-4H,5H2,(H,21,22,23)
InChIKeyYMKSOIFIGMKINO-UHFFFAOYSA-N
XLogP3.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid?
The IUPAC name of 4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid (CID 87155098) is 4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid?
The canonical SMILES for 4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid?
The InChIKey is YMKSOIFIGMKINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O3S/c12-8(13,9(14,15)10(16,17)11(18,19)20)5-6-1-3-7(4-2-6)24(21,22)23/h1-4H,5H2,(H,21,22,23).
What are the key properties of 4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid?
4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid has a molecular weight of 390.22 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)benzenesulfonic acid is sourced from PubChem (CID 87155098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).