2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate

C22H30O8S2 — CID 58898903

IUPAC2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate
SMILESCOOOSCS(=O)(=O)Oc1ccc(C(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30O8S2/c1-21(2,22-11-15-8-16(12-22)10-17(9-15)13-22)27-20(23)18-4-6-19(7-5-18)28-32(24,25)14-31-30-29-26-3/h4-7,15-17H,8-14H2,1-3H3
InChIKeyUYKGEJFCVQIJKZ-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.66
Rot. Bonds10

About 2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate

2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate (PubChem CID 58898903) has the molecular formula C22H30O8S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate
PubChem CID58898903
Molecular FormulaC22H30O8S2
Molecular Weight486.61 g/mol
Exact Mass486.14
IUPAC Name2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate
SMILESCOOOSCS(=O)(=O)Oc1ccc(C(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30O8S2/c1-21(2,22-11-15-8-16(12-22)10-17(9-15)13-22)27-20(23)18-4-6-19(7-5-18)28-32(24,25)14-31-30-29-26-3/h4-7,15-17H,8-14H2,1-3H3
InChIKeyUYKGEJFCVQIJKZ-UHFFFAOYSA-N
XLogP4.66
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate (CID 58898903) is 2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate is COOOSCS(=O)(=O)Oc1ccc(C(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate?
The InChIKey is UYKGEJFCVQIJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8S2/c1-21(2,22-11-15-8-16(12-22)10-17(9-15)13-22)27-20(23)18-4-6-19(7-5-18)28-32(24,25)14-31-30-29-26-3/h4-7,15-17H,8-14H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate?
2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate has a molecular weight of 486.61 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 4-(methoxyperoxysulfanylmethylsulfonyloxy)benzoate is sourced from PubChem (CID 58898903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).