2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate

C20H6F4I3O7S- — CID 176596746

IUPAC2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C20H7F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-20(29)9-4-2-1-3-8(9)19(28)33-16-10(26)5-7(25)6-11(16)27/h1-6H,(H,30,31,32)/p-1
InChIKeyNYMFXTDEWCRFRQ-UHFFFAOYSA-M
MW847.03 g/mol
LogP5.40
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate (PubChem CID 176596746) has the molecular formula C20H6F4I3O7S- and a molecular weight of 847.03 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate
PubChem CID176596746
Molecular FormulaC20H6F4I3O7S-
Molecular Weight847.03 g/mol
Exact Mass846.69
IUPAC Name2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C20H7F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-20(29)9-4-2-1-3-8(9)19(28)33-16-10(26)5-7(25)6-11(16)27/h1-6H,(H,30,31,32)/p-1
InChIKeyNYMFXTDEWCRFRQ-UHFFFAOYSA-M
XLogP5.40
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate (CID 176596746) is 2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate is O=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate?
The InChIKey is NYMFXTDEWCRFRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H7F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-20(29)9-4-2-1-3-8(9)19(28)33-16-10(26)5-7(25)6-11(16)27/h1-6H,(H,30,31,32)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate has a molecular weight of 847.03 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176596746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).