4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

C15H5F4I2O5S- — CID 176607352

IUPAC4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1cc(I)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(I)c1
InChIInChI=1S/C15H6F4I2O5S/c1-2-5-3-6(20)8(7(21)4-5)15(22)26-13-9(16)11(18)14(27(23,24)25)12(19)10(13)17/h2-4H,1H2,(H,23,24,25)/p-1
InChIKeyCMKQYSUJYRZCEF-UHFFFAOYSA-M
MW627.07 g/mol
LogP4.22
Rot. Bonds4

About 4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176607352) has the molecular formula C15H5F4I2O5S- and a molecular weight of 627.07 g/mol. Its IUPAC name is 4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176607352
Molecular FormulaC15H5F4I2O5S-
Molecular Weight627.07 g/mol
Exact Mass626.79
IUPAC Name4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESC=Cc1cc(I)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(I)c1
InChIInChI=1S/C15H6F4I2O5S/c1-2-5-3-6(20)8(7(21)4-5)15(22)26-13-9(16)11(18)14(27(23,24)25)12(19)10(13)17/h2-4H,1H2,(H,23,24,25)/p-1
InChIKeyCMKQYSUJYRZCEF-UHFFFAOYSA-M
XLogP4.22
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.07
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(4-ethenylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58363921
4-(3-acetamido-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 171721962
2,6-diiodo-3-methoxy-4-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzenesulfonate
CID 177131404
2,6-diiodo-4-[2,3,4,5-tetrafluoro-6-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxybenzenesulfonate
CID 177131500
4-(3,5-dibromo-2-hydroxybenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 156666423
4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176830313
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
2,3,5,6-tetrafluoro-4-pent-4-enoyloxybenzenesulfonate
CID 157358210
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891
4-[(4-ethenylphenyl)methoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 59554726
4-(2,6-dinaphthalen-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176604099
2,3,5,6-tetrafluoro-4-[3-iodo-4-[2-(2,4,6-tribromobenzoyl)oxyethoxy]benzoyl]oxybenzenesulfonate
CID 177090744

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176607352) is 4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is C=Cc1cc(I)c(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)c(I)c1.
What is the InChIKey of 4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is CMKQYSUJYRZCEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H6F4I2O5S/c1-2-5-3-6(20)8(7(21)4-5)15(22)26-13-9(16)11(18)14(27(23,24)25)12(19)10(13)17/h2-4H,1H2,(H,23,24,25)/p-1.
What are the key properties of 4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 627.07 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenyl-2,6-diiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176607352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).