2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid

C22H14F2I6O8S — CID 134237536

IUPAC2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(Oc1c(I)cc(I)cc1I)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C22H14F2I6O8S/c23-22(24,39(34,35)36)19(31)8-1-9(20(32)37-17-13(27)4-11(25)5-14(17)28)3-10(2-8)21(33)38-18-15(29)6-12(26)7-16(18)30/h4-10H,1-3H2,(H,34,35,36)
InChIKeySLVKTQYOQYYSSI-UHFFFAOYSA-N
MW1237.83 g/mol
LogP6.91
Rot. Bonds7

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 134237536) has the molecular formula C22H14F2I6O8S and a molecular weight of 1237.83 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID134237536
Molecular FormulaC22H14F2I6O8S
Molecular Weight1237.83 g/mol
Exact Mass1237.46
IUPAC Name2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESO=C(Oc1c(I)cc(I)cc1I)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)C(F)(F)S(=O)(=O)O)C1
InChIInChI=1S/C22H14F2I6O8S/c23-22(24,39(34,35)36)19(31)8-1-9(20(32)37-17-13(27)4-11(25)5-14(17)28)3-10(2-8)21(33)38-18-15(29)6-12(26)7-16(18)30/h4-10H,1-3H2,(H,34,35,36)
InChIKeySLVKTQYOQYYSSI-UHFFFAOYSA-N
XLogP6.91
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.83
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid (CID 134237536) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid is O=C(Oc1c(I)cc(I)cc1I)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)C(F)(F)S(=O)(=O)O)C1.
What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is SLVKTQYOQYYSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2I6O8S/c23-22(24,39(34,35)36)19(31)8-1-9(20(32)37-17-13(27)4-11(25)5-14(17)28)3-10(2-8)21(33)38-18-15(29)6-12(26)7-16(18)30/h4-10H,1-3H2,(H,34,35,36).
What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 1237.83 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 134237536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).