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

C21H26O5S — CID 141136985

IUPAC[benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate
SMILESC=CC(=O)OC(OS(=O)(=O)c1ccccc1)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C21H26O5S/c1-3-18(22)25-19(26-27(23,24)17-7-5-4-6-8-17)21-12-15-9-16(13-21)11-20(2,10-15)14-21/h3-8,15-16,19H,1,9-14H2,2H3
InChIKeySSYKRHYOUHFDND-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.05
Rot. Bonds6

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

[benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate (PubChem CID 141136985) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is [benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate.

Molecular Properties

Compound Name[benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate
PubChem CID141136985
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name[benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate
SMILESC=CC(=O)OC(OS(=O)(=O)c1ccccc1)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C21H26O5S/c1-3-18(22)25-19(26-27(23,24)17-7-5-4-6-8-17)21-12-15-9-16(13-21)11-20(2,10-15)14-21/h3-8,15-16,19H,1,9-14H2,2H3
InChIKeySSYKRHYOUHFDND-UHFFFAOYSA-N
XLogP4.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate?
The IUPAC name of [benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate (CID 141136985) is [benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate.
What is the SMILES notation for [benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate?
The canonical SMILES for [benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate is C=CC(=O)OC(OS(=O)(=O)c1ccccc1)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of [benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate?
The InChIKey is SSYKRHYOUHFDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5S/c1-3-18(22)25-19(26-27(23,24)17-7-5-4-6-8-17)21-12-15-9-16(13-21)11-20(2,10-15)14-21/h3-8,15-16,19H,1,9-14H2,2H3.
What are the key properties of [benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate?
[benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate has a molecular weight of 390.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyloxy-(3-methyl-1-adamantyl)methyl] prop-2-enoate is sourced from PubChem (CID 141136985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).