1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid

C15H13F2I3O6S — CID 134237535

IUPAC1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid
SMILESO=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C15H13F2I3O6S/c16-15(17,27(23,24)25)13(21)7-1-3-8(4-2-7)14(22)26-12-10(19)5-9(18)6-11(12)20/h5-8H,1-4H2,(H,23,24,25)
InChIKeyQLNZWOVRKNJHDK-UHFFFAOYSA-N
MW740.04 g/mol
LogP4.26
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid (PubChem CID 134237535) has the molecular formula C15H13F2I3O6S and a molecular weight of 740.04 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid
PubChem CID134237535
Molecular FormulaC15H13F2I3O6S
Molecular Weight740.04 g/mol
Exact Mass739.75
IUPAC Name1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid
SMILESO=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C15H13F2I3O6S/c16-15(17,27(23,24)25)13(21)7-1-3-8(4-2-7)14(22)26-12-10(19)5-9(18)6-11(12)20/h5-8H,1-4H2,(H,23,24,25)
InChIKeyQLNZWOVRKNJHDK-UHFFFAOYSA-N
XLogP4.26
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.04
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid (CID 134237535) is 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid is O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid?
The InChIKey is QLNZWOVRKNJHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2I3O6S/c16-15(17,27(23,24)25)13(21)7-1-3-8(4-2-7)14(22)26-12-10(19)5-9(18)6-11(12)20/h5-8H,1-4H2,(H,23,24,25).
What are the key properties of 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid has a molecular weight of 740.04 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonic acid is sourced from PubChem (CID 134237535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).