2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid

C23H16F2I6O9S — CID 134237622

IUPAC2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1
InChIInChI=1S/C23H16F2I6O9S/c24-23(25,41(35,36)37)8-38-20(32)9-1-10(21(33)39-18-14(28)4-12(26)5-15(18)29)3-11(2-9)22(34)40-19-16(30)6-13(27)7-17(19)31/h4-7,9-11H,1-3,8H2,(H,35,36,37)
InChIKeyQOVNTAYYFNJYGI-UHFFFAOYSA-N
MW1267.86 g/mol
LogP6.88
Rot. Bonds8

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 134237622) has the molecular formula C23H16F2I6O9S and a molecular weight of 1267.86 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID134237622
Molecular FormulaC23H16F2I6O9S
Molecular Weight1267.86 g/mol
Exact Mass1267.48
IUPAC Name2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1
InChIInChI=1S/C23H16F2I6O9S/c24-23(25,41(35,36)37)8-38-20(32)9-1-10(21(33)39-18-14(28)4-12(26)5-15(18)29)3-11(2-9)22(34)40-19-16(30)6-13(27)7-17(19)31/h4-7,9-11H,1-3,8H2,(H,35,36,37)
InChIKeyQOVNTAYYFNJYGI-UHFFFAOYSA-N
XLogP6.88
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.86
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid (CID 134237622) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1.
What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is QOVNTAYYFNJYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2I6O9S/c24-23(25,41(35,36)37)8-38-20(32)9-1-10(21(33)39-18-14(28)4-12(26)5-15(18)29)3-11(2-9)22(34)40-19-16(30)6-13(27)7-17(19)31/h4-7,9-11H,1-3,8H2,(H,35,36,37).
What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid?
2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 1267.86 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 134237622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).