[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate

C24H27IO6S — CID 172779485

IUPAC[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate
SMILESCOCCOCCOc1ccc([I+]c2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H20IO3.C7H8O3S/c1-19-11-12-20-13-14-21-17-9-7-16(8-10-17)18-15-5-3-2-4-6-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11-14H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyOBFYRDSCEHFVDM-UHFFFAOYSA-M
MW570.45 g/mol
LogP0.76
Rot. Bonds10

About [4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate

[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate (PubChem CID 172779485) has the molecular formula C24H27IO6S and a molecular weight of 570.45 g/mol. Its IUPAC name is [4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate
PubChem CID172779485
Molecular FormulaC24H27IO6S
Molecular Weight570.45 g/mol
Exact Mass570.06
IUPAC Name[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate
SMILESCOCCOCCOc1ccc([I+]c2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C17H20IO3.C7H8O3S/c1-19-11-12-20-13-14-21-17-9-7-16(8-10-17)18-15-5-3-2-4-6-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11-14H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyOBFYRDSCEHFVDM-UHFFFAOYSA-M
XLogP0.76
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.45
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

diphenyliodanium;4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 18432134
(3-methoxyphenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 10528781
[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-phenyliodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139829954
4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate
CID 20595015
1-[2-(2-methoxyethoxy)ethoxy]-3-[2-(4-methylphenoxy)ethoxy]benzene
CID 134579491
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
(3-cyanophenyl)-phenyliodanium;4-methylbenzenesulfonate
CID 54768742
4-methylbenzenesulfonate;phenyl-(2,4,6-trimethylphenyl)iodanium
CID 172789207
(3S,4R)-1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766929
4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
CID 172719975

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate?
The IUPAC name of [4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate (CID 172779485) is [4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate.
What is the SMILES notation for [4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate?
The canonical SMILES for [4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate is COCCOCCOc1ccc([I+]c2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of [4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate?
The InChIKey is OBFYRDSCEHFVDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20IO3.C7H8O3S/c1-19-11-12-20-13-14-21-17-9-7-16(8-10-17)18-15-5-3-2-4-6-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,11-14H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of [4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate?
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate has a molecular weight of 570.45 g/mol, XLogP of 0.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenyliodanium;4-methylbenzenesulfonate is sourced from PubChem (CID 172779485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).