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

C28H30F9IO3S — CID 22625498

IUPACbis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1cc(C2CCCCC2)ccc1[I+]c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H30I.C4HF9O3S/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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h11-20H,1-10H2;(H,14,15,16)/q+1;/p-1
InChIKeyBWJUCTQSQUZUTD-UHFFFAOYSA-M
MW744.50 g/mol
LogP5.87
Rot. Bonds7

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

bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 22625498) has the molecular formula C28H30F9IO3S and a molecular weight of 744.50 g/mol. Its IUPAC name is bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID22625498
Molecular FormulaC28H30F9IO3S
Molecular Weight744.50 g/mol
Exact Mass744.08
IUPAC Namebis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1cc(C2CCCCC2)ccc1[I+]c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H30I.C4HF9O3S/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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h11-20H,1-10H2;(H,14,15,16)/q+1;/p-1
InChIKeyBWJUCTQSQUZUTD-UHFFFAOYSA-M
XLogP5.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.50
LogP ≤ 55.87
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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 22625498) is bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1cc(C2CCCCC2)ccc1[I+]c1ccc(C2CCCCC2)cc1.
What is the InChIKey of bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BWJUCTQSQUZUTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30I.C4HF9O3S/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;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h11-20H,1-10H2;(H,14,15,16)/q+1;/p-1.
What are the key properties of bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
bis(4-cyclohexylphenyl)iodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 744.50 g/mol, XLogP of 5.87, 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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 22625498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).