(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium

C46H50F9O3S2+ — CID 158295863

IUPAC(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H38F6O3S.C18H12F3S/c1-26(29,30)27(31,32)28(33,34)38(35,36)37-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h17-21H,2-16H2,1H3;1-12H/q;+1
InChIKeyGLXASVRVLBEJPB-UHFFFAOYSA-N
MW886.02 g/mol
LogP14.62
Rot. Bonds11

About (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium

(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium (PubChem CID 158295863) has the molecular formula C46H50F9O3S2+ and a molecular weight of 886.02 g/mol. Its IUPAC name is (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium
PubChem CID158295863
Molecular FormulaC46H50F9O3S2+
Molecular Weight886.02 g/mol
Exact Mass885.31
IUPAC Name(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H38F6O3S.C18H12F3S/c1-26(29,30)27(31,32)28(33,34)38(35,36)37-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h17-21H,2-16H2,1H3;1-12H/q;+1
InChIKeyGLXASVRVLBEJPB-UHFFFAOYSA-N
XLogP14.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.02
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium?
The IUPAC name of (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium (CID 158295863) is (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium.
What is the SMILES notation for (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium?
The canonical SMILES for (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium?
The InChIKey is GLXASVRVLBEJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F6O3S.C18H12F3S/c1-26(29,30)27(31,32)28(33,34)38(35,36)37-25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h17-21H,2-16H2,1H3;1-12H/q;+1.
What are the key properties of (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium?
(2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium has a molecular weight of 886.02 g/mol, XLogP of 14.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tricyclohexylphenyl) 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 158295863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).