bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate

C20H22F6IO4P — CID 162218719

IUPACbis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate
SMILESCC(=O)OCCc1ccc([I+]c2ccc(CCOC(C)=O)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H22IO4.F6P/c1-15(22)24-13-11-17-3-7-19(8-4-17)21-20-9-5-18(6-10-20)12-14-25-16(2)23;1-7(2,3,4,5)6/h3-10H,11-14H2,1-2H3;/q+1;-1
InChIKeyLZXWQEYKYBESAP-UHFFFAOYSA-N
MW598.26 g/mol
LogP3.41
Rot. Bonds8

About bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate

bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate (PubChem CID 162218719) has the molecular formula C20H22F6IO4P and a molecular weight of 598.26 g/mol. Its IUPAC name is bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate.

Molecular Properties

Compound Namebis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate
PubChem CID162218719
Molecular FormulaC20H22F6IO4P
Molecular Weight598.26 g/mol
Exact Mass598.02
IUPAC Namebis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate
SMILESCC(=O)OCCc1ccc([I+]c2ccc(CCOC(C)=O)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C20H22IO4.F6P/c1-15(22)24-13-11-17-3-7-19(8-4-17)21-20-9-5-18(6-10-20)12-14-25-16(2)23;1-7(2,3,4,5)6/h3-10H,11-14H2,1-2H3;/q+1;-1
InChIKeyLZXWQEYKYBESAP-UHFFFAOYSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl acetate
CID 7654
2-(4-butylphenyl)ethyl acetate
CID 91655434
2-azulen-6-ylethyl acetate
CID 593065
acetic acid;2-phenylethyl acetate
CID 174791962
N,N-dimethylmethanamine;2-phenylethyl acetate
CID 67859846
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
ethyl 4-(2-acetyloxyethyl)benzoate
CID 70067514
2-(3-chloro-4-hydroxyphenyl)ethyl acetate
CID 139884995
2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
CID 71092180
2-(3-methoxy-4-methylphenyl)ethyl acetate
CID 58508848
4-(4-iodophenyl)butyl acetate
CID 67358099
2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethyl acetate iodide
CID 87123706

Frequently Asked Questions

What is the IUPAC name of bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate?
The IUPAC name of bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate (CID 162218719) is bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate.
What is the SMILES notation for bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate?
The canonical SMILES for bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate is CC(=O)OCCc1ccc([I+]c2ccc(CCOC(C)=O)cc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate?
The InChIKey is LZXWQEYKYBESAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IO4.F6P/c1-15(22)24-13-11-17-3-7-19(8-4-17)21-20-9-5-18(6-10-20)12-14-25-16(2)23;1-7(2,3,4,5)6/h3-10H,11-14H2,1-2H3;/q+1;-1.
What are the key properties of bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate?
bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate has a molecular weight of 598.26 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-acetyloxyethyl)phenyl]iodanium hexafluorophosphate is sourced from PubChem (CID 162218719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).