(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate

C28H36F9NO5S2 — CID 121355107

IUPAC(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate
SMILESO=S(=O)(NC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F
InChIInChI=1S/C28H36F9NO5S2/c29-25(30,26(31,32)38-44(39,40)28(35,36)37)27(33,34)45(41,42)43-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20,38H,1-15H2
InChIKeyROGQBMQOUBCULO-UHFFFAOYSA-N
MW701.71 g/mol
LogP8.80
Rot. Bonds10

About (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate

(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate (PubChem CID 121355107) has the molecular formula C28H36F9NO5S2 and a molecular weight of 701.71 g/mol. Its IUPAC name is (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate.

Molecular Properties

Compound Name(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate
PubChem CID121355107
Molecular FormulaC28H36F9NO5S2
Molecular Weight701.71 g/mol
Exact Mass701.19
IUPAC Name(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate
SMILESO=S(=O)(NC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F
InChIInChI=1S/C28H36F9NO5S2/c29-25(30,26(31,32)38-44(39,40)28(35,36)37)27(33,34)45(41,42)43-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20,38H,1-15H2
InChIKeyROGQBMQOUBCULO-UHFFFAOYSA-N
XLogP8.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.71
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate?
The IUPAC name of (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate (CID 121355107) is (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate.
What is the SMILES notation for (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate?
The canonical SMILES for (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate is O=S(=O)(NC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate?
The InChIKey is ROGQBMQOUBCULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F9NO5S2/c29-25(30,26(31,32)38-44(39,40)28(35,36)37)27(33,34)45(41,42)43-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20,38H,1-15H2.
What are the key properties of (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate?
(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate has a molecular weight of 701.71 g/mol, XLogP of 8.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylamino)propane-1-sulfonate is sourced from PubChem (CID 121355107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).