2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid

C26H27F2IO9S — CID 177112213

About 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid

2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid (PubChem CID 177112213) has the molecular formula C26H27F2IO9S and a molecular weight of 680.46 g/mol. Its IUPAC name is 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid
• PubChem CID: 177112213
• Molecular Formula: C26H27F2IO9S
• Molecular Weight: 680.46 g/mol
• Exact Mass: 680.04
• IUPAC Name: 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid
• SMILES: CCC1(Oc2cc(C(=O)Oc3c(I)cc(C(=O)OCCS(=O)(=O)O)cc3OC)cc(F)c2F)CC2CCC1C2
• InChI: InChI=1S/C26H27F2IO9S/c1-3-26(13-14-4-5-17(26)8-14)38-20-11-15(9-18(27)22(20)28)25(31)37-23-19(29)10-16(12-21(23)35-2)24(30)36-6-7-39(32,33)34/h9-12,14,17H,3-8,13H2,1-2H3,(H,32,33,34)
• InChIKey: XAIORWJPOSGPKW-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.46
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
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-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid?

The IUPAC name of 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid (CID 177112213) is 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid.

What is the SMILES notation for 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid?

The canonical SMILES for 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid is CCC1(Oc2cc(C(=O)Oc3c(I)cc(C(=O)OCCS(=O)(=O)O)cc3OC)cc(F)c2F)CC2CCC1C2.

What is the InChIKey of 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid?

The InChIKey is XAIORWJPOSGPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2IO9S/c1-3-26(13-14-4-5-17(26)8-14)38-20-11-15(9-18(27)22(20)28)25(31)37-23-19(29)10-16(12-21(23)35-2)24(30)36-6-7-39(32,33)34/h9-12,14,17H,3-8,13H2,1-2H3,(H,32,33,34).

What are the key properties of 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid?

2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid has a molecular weight of 680.46 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(2-ethyl-2-bicyclo[2.2.1]heptanyl)oxy]-4,5-difluorobenzoyl]oxy-3-iodo-5-methoxybenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177112213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).