[3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate

C21H26O5S — CID 87739113

IUPAC[3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OS(=O)(=O)c1ccccc1C)(C3)C2
InChIInChI=1S/C21H26O5S/c1-14(2)19(22)25-20-9-16-8-17(10-20)12-21(11-16,13-20)26-27(23,24)18-7-5-4-6-15(18)3/h4-7,16-17H,1,8-13H2,2-3H3
InChIKeyMUJVETRDSPGXFR-UHFFFAOYSA-N
MW390.50 g/mol
LogP3.91
Rot. Bonds5

About [3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate

[3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate (PubChem CID 87739113) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is [3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate
PubChem CID87739113
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name[3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(OS(=O)(=O)c1ccccc1C)(C3)C2
InChIInChI=1S/C21H26O5S/c1-14(2)19(22)25-20-9-16-8-17(10-20)12-21(11-16,13-20)26-27(23,24)18-7-5-4-6-15(18)3/h4-7,16-17H,1,8-13H2,2-3H3
InChIKeyMUJVETRDSPGXFR-UHFFFAOYSA-N
XLogP3.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.91
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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Related Compounds

(3-bromo-1-adamantyl) 2-methylprop-2-enoate
CID 70404847
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
3-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]adamantane-1-carboxylic acid
CID 58493891
[3-[4-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxycarbonylamino]butylcarbamoyloxy]-1-adamantyl] 2-methylprop-2-enoate
CID 59119894
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 176725515
[3-(trifluoromethylsulfonyloxy)-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 87739419
[3-(4-aminobutan-2-yloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 126502506
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
3-[[3-(2-methylprop-2-enoyloxy)-1-adamantyl]oxy]butylazanium
CID 140768698

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate (CID 87739113) is [3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3CC(C1)CC(OS(=O)(=O)c1ccccc1C)(C3)C2.
What is the InChIKey of [3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate?
The InChIKey is MUJVETRDSPGXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5S/c1-14(2)19(22)25-20-9-16-8-17(10-20)12-21(11-16,13-20)26-27(23,24)18-7-5-4-6-15(18)3/h4-7,16-17H,1,8-13H2,2-3H3.
What are the key properties of [3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate?
[3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate has a molecular weight of 390.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)sulfonyloxy-1-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87739113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).