1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid

C33H38F2O9S — CID 158226038

About 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid (PubChem CID 158226038) has the molecular formula C33H38F2O9S and a molecular weight of 648.72 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid
• PubChem CID: 158226038
• Molecular Formula: C33H38F2O9S
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.22
• IUPAC Name: 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid
• SMILES: Cc1cc(C)c(C)c(C(=O)OC23CC4CC(OC(=O)c5c(C)ccc(C)c5C)(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C4)C3)c1
• InChI: InChI=1S/C33H38F2O9S/c1-18-9-21(4)22(5)25(10-18)27(36)43-31-12-24-11-30(14-31,29(38)42-17-33(34,35)45(39,40)41)15-32(13-24,16-31)44-28(37)26-20(3)8-7-19(2)23(26)6/h7-10,24H,11-17H2,1-6H3,(H,39,40,41)
• InChIKey: JJDRUUWWOYSBRS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid (CID 158226038) is 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid is Cc1cc(C)c(C)c(C(=O)OC23CC4CC(OC(=O)c5c(C)ccc(C)c5C)(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)O)(C4)C3)c1.

What is the InChIKey of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid?

The InChIKey is JJDRUUWWOYSBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2O9S/c1-18-9-21(4)22(5)25(10-18)27(36)43-31-12-24-11-30(14-31,29(38)42-17-33(34,35)45(39,40)41)15-32(13-24,16-31)44-28(37)26-20(3)8-7-19(2)23(26)6/h7-10,24H,11-17H2,1-6H3,(H,39,40,41).

What are the key properties of 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid?

1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 648.72 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-(2,3,5-trimethylbenzoyl)oxy-5-(2,3,6-trimethylbenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 158226038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).