1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene

C20H21F6NO5S3 — CID 171929191

IUPAC1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C8H11F6NO5S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h1-10H;1-5H2,(H,18,19,20)
InChIKeyMVQPDPMVGGVHJQ-UHFFFAOYSA-N
MW565.58 g/mol
LogP5.35
Rot. Bonds7

About 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene

1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene (PubChem CID 171929191) has the molecular formula C20H21F6NO5S3 and a molecular weight of 565.58 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene
PubChem CID171929191
Molecular FormulaC20H21F6NO5S3
Molecular Weight565.58 g/mol
Exact Mass565.05
IUPAC Name1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C12H10S.C8H11F6NO5S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h1-10H;1-5H2,(H,18,19,20)
InChIKeyMVQPDPMVGGVHJQ-UHFFFAOYSA-N
XLogP5.35
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene (CID 171929191) is 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene?
The InChIKey is MVQPDPMVGGVHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S.C8H11F6NO5S2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h1-10H;1-5H2,(H,18,19,20).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene?
1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene has a molecular weight of 565.58 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid;phenylsulfanylbenzene is sourced from PubChem (CID 171929191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).