(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C22H15F9O3S2 — CID 2782440

IUPAC(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H15F9O3S2/c23-19(24,21(27,28)29)20(25,26)22(30,31)36(32,33)34-35(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyLLDBLEVQDBYOOW-UHFFFAOYSA-N
MW562.48 g/mol
LogP7.66
Rot. Bonds8

About (triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 2782440) has the molecular formula C22H15F9O3S2 and a molecular weight of 562.48 g/mol. Its IUPAC name is (triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID2782440
Molecular FormulaC22H15F9O3S2
Molecular Weight562.48 g/mol
Exact Mass562.03
IUPAC Name(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H15F9O3S2/c23-19(24,21(27,28)29)20(25,26)22(30,31)36(32,33)34-35(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChIKeyLLDBLEVQDBYOOW-UHFFFAOYSA-N
XLogP7.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 2782440) is (triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LLDBLEVQDBYOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F9O3S2/c23-19(24,21(27,28)29)20(25,26)22(30,31)36(32,33)34-35(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H.
What are the key properties of (triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 562.48 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 2782440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).