(triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate

C26H25F6NO5S3 — CID 87466656

IUPAC(triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H25F6NO5S3/c27-24(28,25(29,30)40(34,35)33-19-11-4-12-20-33)26(31,32)41(36,37)38-39(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2
InChIKeyWYLWHJVUCZOSGA-UHFFFAOYSA-N
MW641.68 g/mol
LogP6.87
Rot. Bonds10

About (triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate

(triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate (PubChem CID 87466656) has the molecular formula C26H25F6NO5S3 and a molecular weight of 641.68 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate
PubChem CID87466656
Molecular FormulaC26H25F6NO5S3
Molecular Weight641.68 g/mol
Exact Mass641.08
IUPAC Name(triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H25F6NO5S3/c27-24(28,25(29,30)40(34,35)33-19-11-4-12-20-33)26(31,32)41(36,37)38-39(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2
InChIKeyWYLWHJVUCZOSGA-UHFFFAOYSA-N
XLogP6.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate (CID 87466656) is (triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate?
The InChIKey is WYLWHJVUCZOSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6NO5S3/c27-24(28,25(29,30)40(34,35)33-19-11-4-12-20-33)26(31,32)41(36,37)38-39(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2.
What are the key properties of (triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate?
(triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate has a molecular weight of 641.68 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate is sourced from PubChem (CID 87466656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).