[2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate

C23H30O5S — CID 141248511

IUPAC[2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COS(=O)(=O)c1ccccc1)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C23H30O5S/c1-16(2)21(24)28-20(14-27-29(25,26)19-7-5-4-6-8-19)23-12-17-9-18(13-23)11-22(3,10-17)15-23/h4-8,17-18,20H,1,9-15H2,2-3H3
InChIKeyWTEXRZWEVUTLAI-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.49
Rot. Bonds7

About [2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate

[2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate (PubChem CID 141248511) has the molecular formula C23H30O5S and a molecular weight of 418.56 g/mol. Its IUPAC name is [2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate
PubChem CID141248511
Molecular FormulaC23H30O5S
Molecular Weight418.56 g/mol
Exact Mass418.18
IUPAC Name[2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(COS(=O)(=O)c1ccccc1)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C23H30O5S/c1-16(2)21(24)28-20(14-27-29(25,26)19-7-5-4-6-8-19)23-12-17-9-18(13-23)11-22(3,10-17)15-23/h4-8,17-18,20H,1,9-15H2,2-3H3
InChIKeyWTEXRZWEVUTLAI-UHFFFAOYSA-N
XLogP4.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate (CID 141248511) is [2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(COS(=O)(=O)c1ccccc1)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of [2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate?
The InChIKey is WTEXRZWEVUTLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5S/c1-16(2)21(24)28-20(14-27-29(25,26)19-7-5-4-6-8-19)23-12-17-9-18(13-23)11-22(3,10-17)15-23/h4-8,17-18,20H,1,9-15H2,2-3H3.
What are the key properties of [2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate?
[2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate has a molecular weight of 418.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyloxy)-1-(3-methyl-1-adamantyl)ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141248511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).