2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid

C25H38F2O8S — CID 126603895

About 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid

2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 126603895) has the molecular formula C25H38F2O8S and a molecular weight of 536.63 g/mol. Its IUPAC name is 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
• PubChem CID: 126603895
• Molecular Formula: C25H38F2O8S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
• SMILES: C=C1CC(CC(C)(C)C(=O)OCOCC2CC3CCCC(C3)C2)CCC1OC(=O)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C25H38F2O8S/c1-16-9-19(7-8-21(16)35-23(29)25(26,27)36(30,31)32)13-24(2,3)22(28)34-15-33-14-20-11-17-5-4-6-18(10-17)12-20/h17-21H,1,4-15H2,2-3H3,(H,30,31,32)
• InChIKey: JGMMXRZAFHTTOA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

The IUPAC name of 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid (CID 126603895) is 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid.

What is the SMILES notation for 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

The canonical SMILES for 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid is C=C1CC(CC(C)(C)C(=O)OCOCC2CC3CCCC(C3)C2)CCC1OC(=O)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

The InChIKey is JGMMXRZAFHTTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2O8S/c1-16-9-19(7-8-21(16)35-23(29)25(26,27)36(30,31)32)13-24(2,3)22(28)34-15-33-14-20-11-17-5-4-6-18(10-17)12-20/h17-21H,1,4-15H2,2-3H3,(H,30,31,32).

What are the key properties of 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid?

2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 536.63 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-bicyclo[3.3.1]nonanylmethoxymethoxy)-2,2-dimethyl-3-oxopropyl]-2-methylidenecyclohexyl]oxy-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 126603895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).