2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate

C24H8F4I3O7S- — CID 153471721

IUPAC2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate
SMILESO=C(Oc1cccc2c(C(=O)Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)cccc12)c1cc(I)cc(I)c1I
InChIInChI=1S/C24H9F4I3O7S/c25-16-18(27)22(39(34,35)36)19(28)17(26)21(16)38-23(32)12-5-1-4-11-10(12)3-2-6-15(11)37-24(33)13-7-9(29)8-14(30)20(13)31/h1-8H,(H,34,35,36)/p-1
InChIKeyDMJJHFPDEAXUCP-UHFFFAOYSA-M
MW897.09 g/mol
LogP6.55
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate (PubChem CID 153471721) has the molecular formula C24H8F4I3O7S- and a molecular weight of 897.09 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate
PubChem CID153471721
Molecular FormulaC24H8F4I3O7S-
Molecular Weight897.09 g/mol
Exact Mass896.71
IUPAC Name2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate
SMILESO=C(Oc1cccc2c(C(=O)Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)cccc12)c1cc(I)cc(I)c1I
InChIInChI=1S/C24H9F4I3O7S/c25-16-18(27)22(39(34,35)36)19(28)17(26)21(16)38-23(32)12-5-1-4-11-10(12)3-2-6-15(11)37-24(33)13-7-9(29)8-14(30)20(13)31/h1-8H,(H,34,35,36)/p-1
InChIKeyDMJJHFPDEAXUCP-UHFFFAOYSA-M
XLogP6.55
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.09
LogP ≤ 56.55
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-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate (CID 153471721) is 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate is O=C(Oc1cccc2c(C(=O)Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)cccc12)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate?
The InChIKey is DMJJHFPDEAXUCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H9F4I3O7S/c25-16-18(27)22(39(34,35)36)19(28)17(26)21(16)38-23(32)12-5-1-4-11-10(12)3-2-6-15(11)37-24(33)13-7-9(29)8-14(30)20(13)31/h1-8H,(H,34,35,36)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate has a molecular weight of 897.09 g/mol, XLogP of 6.55, 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-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 153471721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).