1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid

C29H38F2O7S — CID 89099594

About 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid (PubChem CID 89099594) has the molecular formula C29H38F2O7S and a molecular weight of 568.68 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid
• PubChem CID: 89099594
• Molecular Formula: C29H38F2O7S
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.23
• IUPAC Name: 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid
• SMILES: O=C(OCC12CC3CC(C1)CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2)C12CC3C4CC5CC3C(C1)C(C5)C4C2
• InChI: InChI=1S/C29H38F2O7S/c30-29(31,39(34,35)36)25(33)38-14-27-7-16-1-17(8-27)6-26(5-16,12-27)13-37-24(32)28-9-21-18-2-15-3-19(21)23(11-28)20(4-15)22(18)10-28/h15-23H,1-14H2,(H,34,35,36)
• InChIKey: BGFJBLSQZNWVRG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid (CID 89099594) is 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid is O=C(OCC12CC3CC(C1)CC(COC(=O)C(F)(F)S(=O)(=O)O)(C3)C2)C12CC3C4CC5CC3C(C1)C(C5)C4C2.

What is the InChIKey of 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid?

The InChIKey is BGFJBLSQZNWVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O7S/c30-29(31,39(34,35)36)25(33)38-14-27-7-16-1-17(8-27)6-26(5-16,12-27)13-37-24(32)28-9-21-18-2-15-3-19(21)23(11-28)20(4-15)22(18)10-28/h15-23H,1-14H2,(H,34,35,36).

What are the key properties of 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid?

1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid has a molecular weight of 568.68 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid is sourced from PubChem (CID 89099594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).