1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium

C27H28F6NO2S2+ — CID 158692383

IUPAC1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H13F6NO2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16/h1-15H;2-6H2,1H3/q+1;
InChIKeyIGNAJRSJAHRECT-UHFFFAOYSA-N
MW576.65 g/mol
LogP7.47
Rot. Bonds7

About 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium

1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium (PubChem CID 158692383) has the molecular formula C27H28F6NO2S2+ and a molecular weight of 576.65 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium
PubChem CID158692383
Molecular FormulaC27H28F6NO2S2+
Molecular Weight576.65 g/mol
Exact Mass576.15
IUPAC Name1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H13F6NO2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16/h1-15H;2-6H2,1H3/q+1;
InChIKeyIGNAJRSJAHRECT-UHFFFAOYSA-N
XLogP7.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium (CID 158692383) is 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium?
The InChIKey is IGNAJRSJAHRECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C9H13F6NO2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(10,11)8(12,13)9(14,15)19(17,18)16-5-3-2-4-6-16/h1-15H;2-6H2,1H3/q+1;.
What are the key properties of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium?
1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium has a molecular weight of 576.65 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine;triphenylsulfanium is sourced from PubChem (CID 158692383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).