2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate

C22H13F2I6O8S- — CID 140841694

About 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate

2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 140841694) has the molecular formula C22H13F2I6O8S- and a molecular weight of 1236.83 g/mol. Its IUPAC name is 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

• Compound Name: 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate
• PubChem CID: 140841694
• Molecular Formula: C22H13F2I6O8S-
• Molecular Weight: 1236.83 g/mol
• Exact Mass: 1236.46
• IUPAC Name: 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate
• SMILES: O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C1
• InChI: InChI=1S/C22H14F2I6O8S/c23-22(24,39(34,35)36)19(31)11-2-1-8(20(32)37-17-13(27)4-9(25)5-14(17)28)3-12(11)21(33)38-18-15(29)6-10(26)7-16(18)30/h4-8,11-12H,1-3H2,(H,34,35,36)/p-1
• InChIKey: ZPKUVISVXOZEAO-UHFFFAOYSA-M
• XLogP: 6.56
• TPSA: 126.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1236.83
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate?

The IUPAC name of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate (CID 140841694) is 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate.

What is the SMILES notation for 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate?

The canonical SMILES for 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate is O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C1.

What is the InChIKey of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate?

The InChIKey is ZPKUVISVXOZEAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H14F2I6O8S/c23-22(24,39(34,35)36)19(31)11-2-1-8(20(32)37-17-13(27)4-9(25)5-14(17)28)3-12(11)21(33)38-18-15(29)6-10(26)7-16(18)30/h4-8,11-12H,1-3H2,(H,34,35,36)/p-1.

What are the key properties of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate?

2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 1236.83 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 140841694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).