1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate

C28H34F2IO8S- — CID 171598004

About 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate

1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate (PubChem CID 171598004) has the molecular formula C28H34F2IO8S- and a molecular weight of 695.54 g/mol. Its IUPAC name is 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
• PubChem CID: 171598004
• Molecular Formula: C28H34F2IO8S-
• Molecular Weight: 695.54 g/mol
• Exact Mass: 695.10
• IUPAC Name: 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
• SMILES: CC(C)C1(Oc2cc(C(=O)OC3C4CC5CC3CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C5)C4)ccc2I)CCCC1
• InChI: InChI=1S/C28H35F2IO8S/c1-16(2)27(7-3-4-8-27)39-22-11-18(5-6-21(22)31)24(32)38-23-19-9-17-10-20(23)14-26(12-17,13-19)15-37-25(33)28(29,30)40(34,35)36/h5-6,11,16-17,19-20,23H,3-4,7-10,12-15H2,1-2H3,(H,34,35,36)/p-1
• InChIKey: UWMJMOZPVXUBPY-UHFFFAOYSA-M
• XLogP: 5.67
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.54
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate (CID 171598004) is 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate is CC(C)C1(Oc2cc(C(=O)OC3C4CC5CC3CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C5)C4)ccc2I)CCCC1.

What is the InChIKey of 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?

The InChIKey is UWMJMOZPVXUBPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H35F2IO8S/c1-16(2)27(7-3-4-8-27)39-22-11-18(5-6-21(22)31)24(32)38-23-19-9-17-10-20(23)14-26(12-17,13-19)15-37-25(33)28(29,30)40(34,35)36/h5-6,11,16-17,19-20,23H,3-4,7-10,12-15H2,1-2H3,(H,34,35,36)/p-1.

What are the key properties of 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate?

1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate has a molecular weight of 695.54 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[[4-[4-iodo-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 171598004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).