[(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium

C103H132F10I4O20S5 — CID 161004935

IUPAC[(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium
SMILESC.C=C/C=C/[I+]c1ccccc1.CC(C)(C)C.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OCCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CO/C=C/C=C/[I+]c1ccc(OC)cc1.C[I+]c1ccc(C(C)(C)C)cc1.C[I+]c1ccccc1
InChIInChI=1S/C17H16F4O4S.C14H22O4S.C13H14F6O6S2.C13H20O4S.C12H14IO2.C11H16I.C10H10I.C7H8I.C5H12.CH4/c1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19;1-3-12(2)13-6-8-14(9-7-13)18-10-4-5-11-19(15,16)17;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-11(2)12-5-7-13(8-6-12)17-9-4-10-18(14,15)16;1-14-10-4-3-9-13-11-5-7-12(15-2)8-6-11;1-11(2,3)9-5-7-10(12-4)8-6-9;1-2-3-9-11-10-7-5-4-6-8-10;1-8-7-5-3-2-4-6-7;1-5(2,3)4;/h4-7,9H,3,8H2,1-2H3,(H,22,23,24);6-9,12H,3-5,10-11H2,1-2H3,(H,15,16,17);4-8H,3H2,1-2H3,(H,20,21,22);5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16);3-10H,1-2H3;5-8H,1-4H3;2-9H,1H2;2-6H,1H3;1-4H3;1H4/q;;;;4*+1;;/p-4/b;;;;9-3+,10-4+;;9-3+;;;
InChIKeyTWJOAKGPZRMFHF-AGQYSXMSSA-J
MW2548.10 g/mol
LogP13.34
Rot. Bonds39

About [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium

[(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium (PubChem CID 161004935) has the molecular formula C103H132F10I4O20S5 and a molecular weight of 2548.10 g/mol. Its IUPAC name is [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium.

Molecular Properties

Compound Name[(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium
PubChem CID161004935
Molecular FormulaC103H132F10I4O20S5
Molecular Weight2548.10 g/mol
Exact Mass2546.39
IUPAC Name[(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium
SMILESC.C=C/C=C/[I+]c1ccccc1.CC(C)(C)C.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OCCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CO/C=C/C=C/[I+]c1ccc(OC)cc1.C[I+]c1ccc(C(C)(C)C)cc1.C[I+]c1ccccc1
InChIInChI=1S/C17H16F4O4S.C14H22O4S.C13H14F6O6S2.C13H20O4S.C12H14IO2.C11H16I.C10H10I.C7H8I.C5H12.CH4/c1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19;1-3-12(2)13-6-8-14(9-7-13)18-10-4-5-11-19(15,16)17;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-11(2)12-5-7-13(8-6-12)17-9-4-10-18(14,15)16;1-14-10-4-3-9-13-11-5-7-12(15-2)8-6-11;1-11(2,3)9-5-7-10(12-4)8-6-9;1-2-3-9-11-10-7-5-4-6-8-10;1-8-7-5-3-2-4-6-7;1-5(2,3)4;/h4-7,9H,3,8H2,1-2H3,(H,22,23,24);6-9,12H,3-5,10-11H2,1-2H3,(H,15,16,17);4-8H,3H2,1-2H3,(H,20,21,22);5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16);3-10H,1-2H3;5-8H,1-4H3;2-9H,1H2;2-6H,1H3;1-4H3;1H4/q;;;;4*+1;;/p-4/b;;;;9-3+,10-4+;;9-3+;;;
InChIKeyTWJOAKGPZRMFHF-AGQYSXMSSA-J
XLogP13.34
TPSA318.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002548.10
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium?
The IUPAC name of [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium (CID 161004935) is [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium.
What is the SMILES notation for [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium?
The canonical SMILES for [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium is C.C=C/C=C/[I+]c1ccccc1.CC(C)(C)C.CCC(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1.CCC(C)c1ccc(OCCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CO/C=C/C=C/[I+]c1ccc(OC)cc1.C[I+]c1ccc(C(C)(C)C)cc1.C[I+]c1ccccc1.
What is the InChIKey of [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium?
The InChIKey is TWJOAKGPZRMFHF-AGQYSXMSSA-J. The full InChI is InChI=1S/C17H16F4O4S.C14H22O4S.C13H14F6O6S2.C13H20O4S.C12H14IO2.C11H16I.C10H10I.C7H8I.C5H12.CH4/c1-3-9(2)11-6-4-10(5-7-11)8-25-16-12(18)14(20)17(26(22,23)24)15(21)13(16)19;1-3-12(2)13-6-8-14(9-7-13)18-10-4-5-11-19(15,16)17;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-11(2)12-5-7-13(8-6-12)17-9-4-10-18(14,15)16;1-14-10-4-3-9-13-11-5-7-12(15-2)8-6-11;1-11(2,3)9-5-7-10(12-4)8-6-9;1-2-3-9-11-10-7-5-4-6-8-10;1-8-7-5-3-2-4-6-7;1-5(2,3)4;/h4-7,9H,3,8H2,1-2H3,(H,22,23,24);6-9,12H,3-5,10-11H2,1-2H3,(H,15,16,17);4-8H,3H2,1-2H3,(H,20,21,22);5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16);3-10H,1-2H3;5-8H,1-4H3;2-9H,1H2;2-6H,1H3;1-4H3;1H4/q;;;;4*+1;;/p-4/b;;;;9-3+,10-4+;;9-3+;;;.
What are the key properties of [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium?
[(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium has a molecular weight of 2548.10 g/mol, XLogP of 13.34, 39 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-buta-1,3-dienyl]-phenyliodanium;4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-[(4-butan-2-ylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate;(4-tert-butylphenyl)-methyliodanium;2,2-dimethylpropane;methane;[(1E,3E)-4-methoxybuta-1,3-dienyl]-(4-methoxyphenyl)iodanium;methyl(phenyl)iodanium is sourced from PubChem (CID 161004935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).