1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate

C14H12F2I3O6S- — CID 162472038

IUPAC1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate
SMILESO=C(OC1CCC(Oc2c(I)cc(I)cc2I)CC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H13F2I3O6S/c15-14(16,26(21,22)23)13(20)25-9-3-1-8(2-4-9)24-12-10(18)5-7(17)6-11(12)19/h5-6,8-9H,1-4H2,(H,21,22,23)/p-1
InChIKeyXMCIGSJQGDPOTQ-UHFFFAOYSA-M
MW727.02 g/mol
LogP3.87
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate

1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate (PubChem CID 162472038) has the molecular formula C14H12F2I3O6S- and a molecular weight of 727.02 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate
PubChem CID162472038
Molecular FormulaC14H12F2I3O6S-
Molecular Weight727.02 g/mol
Exact Mass726.75
IUPAC Name1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate
SMILESO=C(OC1CCC(Oc2c(I)cc(I)cc2I)CC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C14H13F2I3O6S/c15-14(16,26(21,22)23)13(20)25-9-3-1-8(2-4-9)24-12-10(18)5-7(17)6-11(12)19/h5-6,8-9H,1-4H2,(H,21,22,23)/p-1
InChIKeyXMCIGSJQGDPOTQ-UHFFFAOYSA-M
XLogP3.87
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.02
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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)cyclohexyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate (CID 162472038) is 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate is O=C(OC1CCC(Oc2c(I)cc(I)cc2I)CC1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate?
The InChIKey is XMCIGSJQGDPOTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13F2I3O6S/c15-14(16,26(21,22)23)13(20)25-9-3-1-8(2-4-9)24-12-10(18)5-7(17)6-11(12)19/h5-6,8-9H,1-4H2,(H,21,22,23)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate?
1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate has a molecular weight of 727.02 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)cyclohexyl]oxyethanesulfonate is sourced from PubChem (CID 162472038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).