2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate

C14H8F3I2O5S- — CID 177131574

IUPAC2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(I)cc(OCCOc2c(F)cc(F)cc2F)cc1I
InChIInChI=1S/C14H9F3I2O5S/c15-7-3-9(16)13(10(17)4-7)24-2-1-23-8-5-11(18)14(12(19)6-8)25(20,21)22/h3-6H,1-2H2,(H,20,21,22)/p-1
InChIKeyKWSMBOPENGZOGF-UHFFFAOYSA-M
MW599.08 g/mol
LogP3.67
Rot. Bonds6

About 2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate

2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate (PubChem CID 177131574) has the molecular formula C14H8F3I2O5S- and a molecular weight of 599.08 g/mol. Its IUPAC name is 2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate
PubChem CID177131574
Molecular FormulaC14H8F3I2O5S-
Molecular Weight599.08 g/mol
Exact Mass598.81
IUPAC Name2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(I)cc(OCCOc2c(F)cc(F)cc2F)cc1I
InChIInChI=1S/C14H9F3I2O5S/c15-7-3-9(16)13(10(17)4-7)24-2-1-23-8-5-11(18)14(12(19)6-8)25(20,21)22/h3-6H,1-2H2,(H,20,21,22)/p-1
InChIKeyKWSMBOPENGZOGF-UHFFFAOYSA-M
XLogP3.67
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.08
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate?
The IUPAC name of 2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate (CID 177131574) is 2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate is O=S(=O)([O-])c1c(I)cc(OCCOc2c(F)cc(F)cc2F)cc1I.
What is the InChIKey of 2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate?
The InChIKey is KWSMBOPENGZOGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9F3I2O5S/c15-7-3-9(16)13(10(17)4-7)24-2-1-23-8-5-11(18)14(12(19)6-8)25(20,21)22/h3-6H,1-2H2,(H,20,21,22)/p-1.
What are the key properties of 2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate?
2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate has a molecular weight of 599.08 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate is sourced from PubChem (CID 177131574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).