[4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C29H20F9IO6S — CID 175782211

IUPAC[4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc2c(OC)ccc(C(=O)c3ccc([I+]c4ccccc4)cc3)c2c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H20IO3.C4HF9O3S/c1-28-20-12-13-21-23(16-20)22(14-15-24(21)29-2)25(27)17-8-10-19(11-9-17)26-18-6-4-3-5-7-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-16H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyXDOITABVSYABKS-UHFFFAOYSA-M
MW794.43 g/mol
LogP4.17
Rot. Bonds9

About [4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 175782211) has the molecular formula C29H20F9IO6S and a molecular weight of 794.43 g/mol. Its IUPAC name is [4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID175782211
Molecular FormulaC29H20F9IO6S
Molecular Weight794.43 g/mol
Exact Mass793.99
IUPAC Name[4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCOc1ccc2c(OC)ccc(C(=O)c3ccc([I+]c4ccccc4)cc3)c2c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H20IO3.C4HF9O3S/c1-28-20-12-13-21-23(16-20)22(14-15-24(21)29-2)25(27)17-8-10-19(11-9-17)26-18-6-4-3-5-7-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-16H,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyXDOITABVSYABKS-UHFFFAOYSA-M
XLogP4.17
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 175782211) is [4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is COc1ccc2c(OC)ccc(C(=O)c3ccc([I+]c4ccccc4)cc3)c2c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is XDOITABVSYABKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20IO3.C4HF9O3S/c1-28-20-12-13-21-23(16-20)22(14-15-24(21)29-2)25(27)17-8-10-19(11-9-17)26-18-6-4-3-5-7-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-16H,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of [4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 794.43 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,7-dimethoxynaphthalene-1-carbonyl)phenyl]-phenyliodanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 175782211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).