[(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate

C18H14F9IO4S — CID 15192145

IUPAC[(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(I(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F9IO4S/c1-11-3-9-14(10-4-11)33(29,30)32-28(12-5-7-13(31-2)8-6-12)18(26,27)16(21,22)15(19,20)17(23,24)25/h3-10H,1-2H3
InChIKeyRYTMITMUFTYUOO-UHFFFAOYSA-N
MW624.26 g/mol
LogP6.43
Rot. Bonds8

About [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate

[(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate (PubChem CID 15192145) has the molecular formula C18H14F9IO4S and a molecular weight of 624.26 g/mol. Its IUPAC name is [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
PubChem CID15192145
Molecular FormulaC18H14F9IO4S
Molecular Weight624.26 g/mol
Exact Mass623.95
IUPAC Name[(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(I(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C18H14F9IO4S/c1-11-3-9-14(10-4-11)33(29,30)32-28(12-5-7-13(31-2)8-6-12)18(26,27)16(21,22)15(19,20)17(23,24)25/h3-10H,1-2H3
InChIKeyRYTMITMUFTYUOO-UHFFFAOYSA-N
XLogP6.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.26
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

4-[(4-Methoxyphenyl)tellanylmethyl]benzenesulfonamide
CID 155523492
2-Methoxyphenyl 4-methylbenzenesulfonate
CID 242311
1-Methyl-4-[[4-(trifluoromethoxy)phenyl]methylsulfanylsulfonyl]benzene
CID 164614309
1-(Trifluoromethylsulfonyl)-4-[[4-(trifluoromethylsulfonyl)phenoxy]methyl]benzene
CID 9846486
1-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 72188763
Sodium 4-(perfluoro-2-(butan-2-yl)-3-ethyl-3-methylpent-1-en-1-yloxy)benzenesulfonate
CID 53438023
4-(Trifluoromethyl)phenyl 4-methoxyphenyl sulfoxide
CID 85808145
[4-Fluoro-3-(trifluoromethyl)phenyl](2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate
CID 131697918
Phenyl(2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate
CID 131697920
[(4-Trifluoromethyl)phenyl](2,4,6-trimethoxyphenyl)iodonium p-Toluenesulfonate
CID 131697921
1-methoxy-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylbenzene
CID 72188766
1-[(E)-2-(4-methoxyphenyl)sulfonylethenyl]-2-(trifluoromethoxy)benzene
CID 76332693

Frequently Asked Questions

What is the IUPAC name of [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate (CID 15192145) is [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate is COc1ccc(I(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
The InChIKey is RYTMITMUFTYUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F9IO4S/c1-11-3-9-14(10-4-11)33(29,30)32-28(12-5-7-13(31-2)8-6-12)18(26,27)16(21,22)15(19,20)17(23,24)25/h3-10H,1-2H3.
What are the key properties of [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate?
[(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate has a molecular weight of 624.26 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxyphenyl)-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-lambda3-iodanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15192145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).