2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate

C17H2F6I3O5S- — CID 176596809

IUPAC2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c2c(F)c(F)c(F)c(F)c12)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H3F6I3O5S/c18-8-6-7(9(19)11(21)10(8)20)16(32(28,29)30)13(23)12(22)15(6)31-17(27)4-1-3(24)2-5(25)14(4)26/h1-2H,(H,28,29,30)/p-1
InChIKeyGZKPFLTTXWOSTN-UHFFFAOYSA-M
MW812.96 g/mol
LogP5.61
Rot. Bonds3

About 2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate

2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate (PubChem CID 176596809) has the molecular formula C17H2F6I3O5S- and a molecular weight of 812.96 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate
PubChem CID176596809
Molecular FormulaC17H2F6I3O5S-
Molecular Weight812.96 g/mol
Exact Mass812.67
IUPAC Name2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c2c(F)c(F)c(F)c(F)c12)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H3F6I3O5S/c18-8-6-7(9(19)11(21)10(8)20)16(32(28,29)30)13(23)12(22)15(6)31-17(27)4-1-3(24)2-5(25)14(4)26/h1-2H,(H,28,29,30)/p-1
InChIKeyGZKPFLTTXWOSTN-UHFFFAOYSA-M
XLogP5.61
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.96
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate?
The IUPAC name of 2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate (CID 176596809) is 2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate.
What is the SMILES notation for 2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate?
The canonical SMILES for 2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c2c(F)c(F)c(F)c(F)c12)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate?
The InChIKey is GZKPFLTTXWOSTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H3F6I3O5S/c18-8-6-7(9(19)11(21)10(8)20)16(32(28,29)30)13(23)12(22)15(6)31-17(27)4-1-3(24)2-5(25)14(4)26/h1-2H,(H,28,29,30)/p-1.
What are the key properties of 2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate?
2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate has a molecular weight of 812.96 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6,7,8-hexafluoro-4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-sulfonate is sourced from PubChem (CID 176596809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).