1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate

C25H31F2O7S- — CID 58391648

About 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 58391648) has the molecular formula C25H31F2O7S- and a molecular weight of 513.58 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
• PubChem CID: 58391648
• Molecular Formula: C25H31F2O7S-
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.18
• IUPAC Name: 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
• SMILES: CCC(C)(C)c1ccc(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)cc1
• InChI: InChI=1S/C25H32F2O7S/c1-4-22(2,3)19-7-5-18(6-8-19)20(28)34-24-12-16-9-17(13-24)11-23(10-16,14-24)21(29)33-15-25(26,27)35(30,31)32/h5-8,16-17H,4,9-15H2,1-3H3,(H,30,31,32)/p-1
• InChIKey: HPEJEZLDBGVHLX-UHFFFAOYSA-M
• XLogP: 4.55
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 58391648) is 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is CCC(C)(C)c1ccc(C(=O)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)cc1.

What is the InChIKey of 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?

The InChIKey is HPEJEZLDBGVHLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32F2O7S/c1-4-22(2,3)19-7-5-18(6-8-19)20(28)34-24-12-16-9-17(13-24)11-23(10-16,14-24)21(29)33-15-25(26,27)35(30,31)32/h5-8,16-17H,4,9-15H2,1-3H3,(H,30,31,32)/p-1.

What are the key properties of 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate?

1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 513.58 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 58391648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).