[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate

C22H28O6S2 — CID 87536862

IUPAC[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate
SMILESC=CCC(CC)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28O6S2/c1-5-15-22(6-2,16-27-29(23,24)20-11-7-18(3)8-12-20)17-28-30(25,26)21-13-9-19(4)10-14-21/h5,7-14H,1,6,15-17H2,2-4H3
InChIKeyJRPRSLRZQCCUDT-UHFFFAOYSA-N
MW452.59 g/mol
LogP4.39
Rot. Bonds11

About [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate

[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 87536862) has the molecular formula C22H28O6S2 and a molecular weight of 452.59 g/mol. Its IUPAC name is [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate
PubChem CID87536862
Molecular FormulaC22H28O6S2
Molecular Weight452.59 g/mol
Exact Mass452.13
IUPAC Name[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate
SMILESC=CCC(CC)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H28O6S2/c1-5-15-22(6-2,16-27-29(23,24)20-11-7-18(3)8-12-20)17-28-30(25,26)21-13-9-19(4)10-14-21/h5,7-14H,1,6,15-17H2,2-4H3
InChIKeyJRPRSLRZQCCUDT-UHFFFAOYSA-N
XLogP4.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 90346498
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
N-[2,2-bis(prop-2-enyl)pent-4-enyl]-4-methylbenzenesulfonamide
CID 156694376
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate
CID 23726441
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate (CID 87536862) is [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate is C=CCC(CC)(COS(=O)(=O)c1ccc(C)cc1)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is JRPRSLRZQCCUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6S2/c1-5-15-22(6-2,16-27-29(23,24)20-11-7-18(3)8-12-20)17-28-30(25,26)21-13-9-19(4)10-14-21/h5,7-14H,1,6,15-17H2,2-4H3.
What are the key properties of [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate?
[2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 452.59 g/mol, XLogP of 4.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-[(4-methylphenyl)sulfonyloxymethyl]pent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87536862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).