[3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate

C20H24O4S — CID 130303257

IUPAC[3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate
SMILESC=CCOCc1ccccc1C(CCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H24O4S/c1-3-14-23-16-18-11-7-8-12-19(18)20(13-15-24-25(2,21)22)17-9-5-4-6-10-17/h3-12,20H,1,13-16H2,2H3
InChIKeyDLNGPUKSEQSZKG-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.89
Rot. Bonds10

About [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate

[3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate (PubChem CID 130303257) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate.

Molecular Properties

Compound Name[3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate
PubChem CID130303257
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Name[3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate
SMILESC=CCOCc1ccccc1C(CCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H24O4S/c1-3-14-23-16-18-11-7-8-12-19(18)20(13-15-24-25(2,21)22)17-9-5-4-6-10-17/h3-12,20H,1,13-16H2,2H3
InChIKeyDLNGPUKSEQSZKG-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate?
The IUPAC name of [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate (CID 130303257) is [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate.
What is the SMILES notation for [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate?
The canonical SMILES for [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate is C=CCOCc1ccccc1C(CCOS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate?
The InChIKey is DLNGPUKSEQSZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4S/c1-3-14-23-16-18-11-7-8-12-19(18)20(13-15-24-25(2,21)22)17-9-5-4-6-10-17/h3-12,20H,1,13-16H2,2H3.
What are the key properties of [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate?
[3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate has a molecular weight of 360.48 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-3-[2-(prop-2-enoxymethyl)phenyl]propyl] methanesulfonate is sourced from PubChem (CID 130303257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).