(3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C20H11F9O3S — CID 137392010

IUPAC(3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2)cc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H11F9O3S/c21-17(22,19(25,26)27)18(23,24)20(28,29)33(30,31)32-16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)16/h1-11H
InChIKeyJEFXGEFBDYRMPH-UHFFFAOYSA-N
MW502.35 g/mol
LogP6.64
Rot. Bonds6

About (3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 137392010) has the molecular formula C20H11F9O3S and a molecular weight of 502.35 g/mol. Its IUPAC name is (3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID137392010
Molecular FormulaC20H11F9O3S
Molecular Weight502.35 g/mol
Exact Mass502.03
IUPAC Name(3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(Oc1cc(-c2ccccc2)cc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H11F9O3S/c21-17(22,19(25,26)27)18(23,24)20(28,29)33(30,31)32-16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)16/h1-11H
InChIKeyJEFXGEFBDYRMPH-UHFFFAOYSA-N
XLogP6.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.35
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 137392010) is (3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1cc(-c2ccccc2)cc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is JEFXGEFBDYRMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F9O3S/c21-17(22,19(25,26)27)18(23,24)20(28,29)33(30,31)32-16-11-14(12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)16/h1-11H.
What are the key properties of (3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 502.35 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylnaphthalen-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 137392010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).