bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C27H31F6IO3S — CID 18402786

IUPACbis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)F.c1cc(C2CCCCC2)ccc1[I+]c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H30I.C3H2F6O3S/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;4-1(5)2(6,7)3(8,9)13(10,11)12/h11-20H,1-10H2;1H,(H,10,11,12)/q+1;/p-1
InChIKeyONHAFHPHNXWNDO-UHFFFAOYSA-M
MW676.50 g/mol
LogP4.94
Rot. Bonds7

About bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate

bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 18402786) has the molecular formula C27H31F6IO3S and a molecular weight of 676.50 g/mol. Its IUPAC name is bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Namebis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID18402786
Molecular FormulaC27H31F6IO3S
Molecular Weight676.50 g/mol
Exact Mass676.09
IUPAC Namebis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)F.c1cc(C2CCCCC2)ccc1[I+]c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H30I.C3H2F6O3S/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;4-1(5)2(6,7)3(8,9)13(10,11)12/h11-20H,1-10H2;1H,(H,10,11,12)/q+1;/p-1
InChIKeyONHAFHPHNXWNDO-UHFFFAOYSA-M
XLogP4.94
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 18402786) is bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)F.c1cc(C2CCCCC2)ccc1[I+]c1ccc(C2CCCCC2)cc1.
What is the InChIKey of bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is ONHAFHPHNXWNDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30I.C3H2F6O3S/c1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;4-1(5)2(6,7)3(8,9)13(10,11)12/h11-20H,1-10H2;1H,(H,10,11,12)/q+1;/p-1.
What are the key properties of bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 676.50 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 18402786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).