4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate

C14H11I2O6S- — CID 170531401

IUPAC4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OCCOc2c(I)cc(O)cc2I)cc1
InChIInChI=1S/C14H12I2O6S/c15-12-7-9(17)8-13(16)14(12)22-6-5-21-10-1-3-11(4-2-10)23(18,19)20/h1-4,7-8,17H,5-6H2,(H,18,19,20)/p-1
InChIKeyVDJNFZVPSKRZFP-UHFFFAOYSA-M
MW561.11 g/mol
LogP2.96
Rot. Bonds6

About 4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate

4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate (PubChem CID 170531401) has the molecular formula C14H11I2O6S- and a molecular weight of 561.11 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate.

Molecular Properties

Compound Name4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate
PubChem CID170531401
Molecular FormulaC14H11I2O6S-
Molecular Weight561.11 g/mol
Exact Mass560.84
IUPAC Name4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(OCCOc2c(I)cc(O)cc2I)cc1
InChIInChI=1S/C14H12I2O6S/c15-12-7-9(17)8-13(16)14(12)22-6-5-21-10-1-3-11(4-2-10)23(18,19)20/h1-4,7-8,17H,5-6H2,(H,18,19,20)/p-1
InChIKeyVDJNFZVPSKRZFP-UHFFFAOYSA-M
XLogP2.96
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.11
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

disodium;4-[10-(4-sulfonatophenoxy)decoxy]benzenesulfonate
CID 160574785
4-[2-(trimethylazaniumyl)ethoxy]benzenesulfonate
CID 11623048
4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
CID 170531267
4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenol
CID 22020843
4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenol
CID 71105889
sodium 4-undecoxybenzenesulfonate
CID 139816425
sodium 4-(11-carboxyundecoxy)benzenesulfonate
CID 154729596
4-[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]benzenesulfonate
CID 20595015
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040
[4-[2-[4-[3,5-bis[4-[2-(4-dimethylsulfoniophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]phenyl]-dimethylsulfanium;carbanylium;4-[2-[4-[3-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
CID 158459807

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate?
The IUPAC name of 4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate (CID 170531401) is 4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate.
What is the SMILES notation for 4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate?
The canonical SMILES for 4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate is O=S(=O)([O-])c1ccc(OCCOc2c(I)cc(O)cc2I)cc1.
What is the InChIKey of 4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate?
The InChIKey is VDJNFZVPSKRZFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12I2O6S/c15-12-7-9(17)8-13(16)14(12)22-6-5-21-10-1-3-11(4-2-10)23(18,19)20/h1-4,7-8,17H,5-6H2,(H,18,19,20)/p-1.
What are the key properties of 4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate?
4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate has a molecular weight of 561.11 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate is sourced from PubChem (CID 170531401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).