4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate

C14H10IO6S- — CID 170531150

IUPAC4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
SMILESO=C(COc1ccc(S(=O)(=O)[O-])cc1)Oc1ccc(I)cc1
InChIInChI=1S/C14H11IO6S/c15-10-1-3-12(4-2-10)21-14(16)9-20-11-5-7-13(8-6-11)22(17,18)19/h1-8H,9H2,(H,17,18,19)/p-1
InChIKeyKPXWWUPYQKDWHY-UHFFFAOYSA-M
MW433.20 g/mol
LogP2.18
Rot. Bonds5

About 4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate

4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate (PubChem CID 170531150) has the molecular formula C14H10IO6S- and a molecular weight of 433.20 g/mol. Its IUPAC name is 4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate.

Molecular Properties

Compound Name4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
PubChem CID170531150
Molecular FormulaC14H10IO6S-
Molecular Weight433.20 g/mol
Exact Mass432.92
IUPAC Name4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
SMILESO=C(COc1ccc(S(=O)(=O)[O-])cc1)Oc1ccc(I)cc1
InChIInChI=1S/C14H11IO6S/c15-10-1-3-12(4-2-10)21-14(16)9-20-11-5-7-13(8-6-11)22(17,18)19/h1-8H,9H2,(H,17,18,19)/p-1
InChIKeyKPXWWUPYQKDWHY-UHFFFAOYSA-M
XLogP2.18
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531431
sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419
4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170530987
1,1-difluoro-2-[2-(4-iodophenoxy)acetyl]oxyethanesulfonate
CID 176759067
4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531456
4-[2-(2,3,4,5-tetraiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531246
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531291
(4-iodophenyl) 2-(2-nitrophenoxy)acetate
CID 7924345
4-(4-iodophenoxy)-2,4-dioxobutanoic acid
CID 164747247
4-[2-(4-iodophenoxy)ethoxy]benzenesulfonic acid
CID 170531267

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate?
The IUPAC name of 4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate (CID 170531150) is 4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate.
What is the SMILES notation for 4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate?
The canonical SMILES for 4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate is O=C(COc1ccc(S(=O)(=O)[O-])cc1)Oc1ccc(I)cc1.
What is the InChIKey of 4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate?
The InChIKey is KPXWWUPYQKDWHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11IO6S/c15-10-1-3-12(4-2-10)21-14(16)9-20-11-5-7-13(8-6-11)22(17,18)19/h1-8H,9H2,(H,17,18,19)/p-1.
What are the key properties of 4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate?
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate has a molecular weight of 433.20 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate is sourced from PubChem (CID 170531150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).