2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate

C20H6F4I3O7S- — CID 153471618

IUPAC2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1
InChIInChI=1S/C20H7F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-19(28)7-1-3-9(4-2-7)33-20(29)10-5-8(25)6-11(26)16(10)27/h1-6H,(H,30,31,32)/p-1
InChIKeyMNMXCNBYDWSTTG-UHFFFAOYSA-M
MW847.03 g/mol
LogP5.40
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate (PubChem CID 153471618) has the molecular formula C20H6F4I3O7S- and a molecular weight of 847.03 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate
PubChem CID153471618
Molecular FormulaC20H6F4I3O7S-
Molecular Weight847.03 g/mol
Exact Mass846.69
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1
InChIInChI=1S/C20H7F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-19(28)7-1-3-9(4-2-7)33-20(29)10-5-8(25)6-11(26)16(10)27/h1-6H,(H,30,31,32)/p-1
InChIKeyMNMXCNBYDWSTTG-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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Related Compounds

Benzyl 4-{[(4-fluorophenyl)sulfonyl]oxy}benzoate
CID 4554281
(2,3,4,5,6-Pentafluorophenyl) 4-chlorosulfanylcarbonyloxybenzoate
CID 15926537
[4-(4-Methoxyphenyl)sulfonylphenyl] 2,5-difluorobenzoate
CID 22081625
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-butoxybenzoate
CID 53657065
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-hexoxybenzoate
CID 53708565
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-pentoxybenzoate
CID 54155044
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-propoxybenzoate
CID 54476582
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-ethoxybenzoate
CID 54508241
[4-[4-[2-Fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 57528039
[4-[4-[2-Fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 57528061
[4-[4-[2-Fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 57528095
(4-Methylphenyl)sulfonyl 3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 57903520

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate (CID 153471618) is 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate?
The InChIKey is MNMXCNBYDWSTTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H7F4I3O7S/c21-12-14(23)18(35(30,31)32)15(24)13(22)17(12)34-19(28)7-1-3-9(4-2-7)33-20(29)10-5-8(25)6-11(26)16(10)27/h1-6H,(H,30,31,32)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]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-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxybenzenesulfonate is sourced from PubChem (CID 153471618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).