4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid

C14H13IO5S — CID 170531267

IUPAC4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OCCOc2ccc(I)cc2)cc1
InChIInChI=1S/C14H13IO5S/c15-11-1-3-12(4-2-11)19-9-10-20-13-5-7-14(8-6-13)21(16,17)18/h1-8H,9-10H2,(H,16,17,18)
InChIKeyFIPCCXVYPMPKKN-UHFFFAOYSA-N
MW420.22 g/mol
LogP3.00
Rot. Bonds6

About 4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid

4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid (PubChem CID 170531267) has the molecular formula C14H13IO5S and a molecular weight of 420.22 g/mol. Its IUPAC name is 4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
PubChem CID170531267
Molecular FormulaC14H13IO5S
Molecular Weight420.22 g/mol
Exact Mass419.95
IUPAC Name4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OCCOc2ccc(I)cc2)cc1
InChIInChI=1S/C14H13IO5S/c15-11-1-3-12(4-2-11)19-9-10-20-13-5-7-14(8-6-13)21(16,17)18/h1-8H,9-10H2,(H,16,17,18)
InChIKeyFIPCCXVYPMPKKN-UHFFFAOYSA-N
XLogP3.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

indigane;4-iodobenzenesulfonic acid
CID 173230358
4-[2-(2-hydroxyethoxy)ethoxy]benzenesulfonic acid
CID 21471088
4-[2-(2-ethoxyethoxy)ethoxy]benzenesulfonic acid
CID 20595012
4-(11-hydroxyundecoxy)benzenesulfonic acid
CID 71377901
magnesium;4-(2-ethenoxyethoxy)benzenesulfonic acid;hydride
CID 173129302
4-ethoxybenzenesulfonic acid
CID 7013020
sodium;hydride;4-(6-hydroxyhexoxy)benzenesulfonic acid
CID 173139636
2-(4-sulfamoylphenoxy)ethyl 4-iodobenzoate
CID 34125400
sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
1-fluoro-4-[2-(4-iodophenoxy)ethoxy]benzene
CID 141496951

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid?
The IUPAC name of 4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid (CID 170531267) is 4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid?
The canonical SMILES for 4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid is O=S(=O)(O)c1ccc(OCCOc2ccc(I)cc2)cc1.
What is the InChIKey of 4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid?
The InChIKey is FIPCCXVYPMPKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IO5S/c15-11-1-3-12(4-2-11)19-9-10-20-13-5-7-14(8-6-13)21(16,17)18/h1-8H,9-10H2,(H,16,17,18).
What are the key properties of 4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid?
4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid has a molecular weight of 420.22 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid is sourced from PubChem (CID 170531267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).