2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate

C13F4I5O5S- — CID 153471683

IUPAC2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)c(I)c(I)c(I)c1I
InChIInChI=1S/C13HF4I5O5S/c14-2-4(16)12(28(24,25)26)5(17)3(15)11(2)27-13(23)1-6(18)8(20)10(22)9(21)7(1)19/h(H,24,25,26)/p-1
InChIKeySMJMPCXJVBGGQY-UHFFFAOYSA-M
MW978.72 g/mol
LogP5.39
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate (PubChem CID 153471683) has the molecular formula C13F4I5O5S- and a molecular weight of 978.72 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate
PubChem CID153471683
Molecular FormulaC13F4I5O5S-
Molecular Weight978.72 g/mol
Exact Mass978.46
IUPAC Name2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)c(I)c(I)c(I)c1I
InChIInChI=1S/C13HF4I5O5S/c14-2-4(16)12(28(24,25)26)5(17)3(15)11(2)27-13(23)1-6(18)8(20)10(22)9(21)7(1)19/h(H,24,25,26)/p-1
InChIKeySMJMPCXJVBGGQY-UHFFFAOYSA-M
XLogP5.39
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.72
LogP ≤ 55.39
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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Related Compounds

4-Benzoyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 89153408
2,3,5,6-Tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate
CID 153464166
2,3,5,6-Tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonic acid
CID 153464167
2,3,5,6-Tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate
CID 153471578
2,3,5,6-Tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate
CID 153471584
4-(2-Cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471586
4-(3-Acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471587
2,3,5,6-Tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate
CID 153471588
2,3,5,6-Tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate
CID 153471599
4-[3-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471606
2,3,5,6-Tetrafluoro-4-(2-fluoro-6-iodobenzoyl)oxybenzenesulfonate
CID 153471612
4-(2-Ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471615

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate (CID 153471683) is 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(I)c(I)c(I)c(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate?
The InChIKey is SMJMPCXJVBGGQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13HF4I5O5S/c14-2-4(16)12(28(24,25)26)5(17)3(15)11(2)27-13(23)1-6(18)8(20)10(22)9(21)7(1)19/h(H,24,25,26)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate has a molecular weight of 978.72 g/mol, XLogP of 5.39, 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-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 153471683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).