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

C24H8F4I3O7S- — CID 176596707

IUPAC2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1cc2ccccc2cc1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C24H9F4I3O7S/c25-16-18(27)22(39(34,35)36)19(28)17(26)21(16)38-24(33)13-6-10-4-2-1-3-9(10)5-12(13)23(32)37-20-14(30)7-11(29)8-15(20)31/h1-8H,(H,34,35,36)/p-1
InChIKeyBOUPTOOJEROBHK-UHFFFAOYSA-M
MW897.09 g/mol
LogP6.55
Rot. Bonds5

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

2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate (PubChem CID 176596707) has the molecular formula C24H8F4I3O7S- and a molecular weight of 897.09 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate
PubChem CID176596707
Molecular FormulaC24H8F4I3O7S-
Molecular Weight897.09 g/mol
Exact Mass896.71
IUPAC Name2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate
SMILESO=C(Oc1c(I)cc(I)cc1I)c1cc2ccccc2cc1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C24H9F4I3O7S/c25-16-18(27)22(39(34,35)36)19(28)17(26)21(16)38-24(33)13-6-10-4-2-1-3-9(10)5-12(13)23(32)37-20-14(30)7-11(29)8-15(20)31/h1-8H,(H,34,35,36)/p-1
InChIKeyBOUPTOOJEROBHK-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'}

Analyze 2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Naphthalenedicarboxylic acid, bis(pentafluorophenyl) ester
CID 10940575
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
1,1,3,3,3-Pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
CID 134237550
1,1-Difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
CID 134237570
3,3,3-Trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
CID 134237571
1,1-Difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid
CID 134237595
1,1-Difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonic acid
CID 134237616
1,1-Difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonic acid
CID 134237623
3,3,3-Trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
CID 134237639
3,3,3-Trifluoro-2-methyl-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
CID 134237644
3,3,3-Trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
CID 134237645

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate (CID 176596707) is 2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate is O=C(Oc1c(I)cc(I)cc1I)c1cc2ccccc2cc1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate?
The InChIKey is BOUPTOOJEROBHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H9F4I3O7S/c25-16-18(27)22(39(34,35)36)19(28)17(26)21(16)38-24(33)13-6-10-4-2-1-3-9(10)5-12(13)23(32)37-20-14(30)7-11(29)8-15(20)31/h1-8H,(H,34,35,36)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-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-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176596707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).