[1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

C21H24F2O5S — CID 17411913

IUPAC[1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24F2O5S/c1-12(18(24)21-9-13-6-14(10-21)8-15(7-13)11-21)28-19(25)16-2-4-17(5-3-16)29(26,27)20(22)23/h2-5,12-15,20H,6-11H2,1H3
InChIKeyWEUPNEQTDGFVIN-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.01
Rot. Bonds6

About [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate

[1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 17411913) has the molecular formula C21H24F2O5S and a molecular weight of 426.48 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID17411913
Molecular FormulaC21H24F2O5S
Molecular Weight426.48 g/mol
Exact Mass426.13
IUPAC Name[1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
SMILESCC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24F2O5S/c1-12(18(24)21-9-13-6-14(10-21)8-15(7-13)11-21)28-19(25)16-2-4-17(5-3-16)29(26,27)20(22)23/h2-5,12-15,20H,6-11H2,1H3
InChIKeyWEUPNEQTDGFVIN-UHFFFAOYSA-N
XLogP4.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate (CID 17411913) is [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is CC(OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is WEUPNEQTDGFVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O5S/c1-12(18(24)21-9-13-6-14(10-21)8-15(7-13)11-21)28-19(25)16-2-4-17(5-3-16)29(26,27)20(22)23/h2-5,12-15,20H,6-11H2,1H3.
What are the key properties of [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate?
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 426.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 17411913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).