2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

C24H38F2O8S — CID 146637129

About 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 146637129) has the molecular formula C24H38F2O8S and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 146637129
• Molecular Formula: C24H38F2O8S
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.23
• IUPAC Name: 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: CC1(C(O)OCOCC2CC3CCCC(C3)C2)CC2CCC(OC(=O)C(F)(F)S(=O)(=O)O)C(C2)C1
• InChI: InChI=1S/C24H38F2O8S/c1-23(21(27)33-14-32-13-18-8-15-3-2-4-16(7-15)9-18)11-17-5-6-20(19(10-17)12-23)34-22(28)24(25,26)35(29,30)31/h15-21,27H,2-14H2,1H3,(H,29,30,31)
• InChIKey: FWEFLUACQWTLIA-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 146637129) is 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC1(C(O)OCOCC2CC3CCCC(C3)C2)CC2CCC(OC(=O)C(F)(F)S(=O)(=O)O)C(C2)C1.

What is the InChIKey of 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

The InChIKey is FWEFLUACQWTLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2O8S/c1-23(21(27)33-14-32-13-18-8-15-3-2-4-16(7-15)9-18)11-17-5-6-20(19(10-17)12-23)34-22(28)24(25,26)35(29,30)31/h15-21,27H,2-14H2,1H3,(H,29,30,31).

What are the key properties of 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid?

2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 524.62 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[3-bicyclo[3.3.1]nonanylmethoxymethoxy(hydroxy)methyl]-7-methyl-2-bicyclo[3.3.1]nonanyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 146637129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).