(3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate

C14H18O4S — CID 71429055

IUPAC(3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)OCC2(CC)COC2)cc1
InChIInChI=1S/C14H18O4S/c1-3-12-5-7-13(8-6-12)19(15,16)18-11-14(4-2)9-17-10-14/h3,5-8H,1,4,9-11H2,2H3
InChIKeyPUAMTIQAJUNALR-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.46
Rot. Bonds6

About (3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate

(3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate (PubChem CID 71429055) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate
PubChem CID71429055
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name(3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate
SMILESC=Cc1ccc(S(=O)(=O)OCC2(CC)COC2)cc1
InChIInChI=1S/C14H18O4S/c1-3-12-5-7-13(8-6-12)19(15,16)18-11-14(4-2)9-17-10-14/h3,5-8H,1,4,9-11H2,2H3
InChIKeyPUAMTIQAJUNALR-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate 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-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate?
The IUPAC name of (3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate (CID 71429055) is (3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate is C=Cc1ccc(S(=O)(=O)OCC2(CC)COC2)cc1.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate?
The InChIKey is PUAMTIQAJUNALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-12-5-7-13(8-6-12)19(15,16)18-11-14(4-2)9-17-10-14/h3,5-8H,1,4,9-11H2,2H3.
What are the key properties of (3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate?
(3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate has a molecular weight of 282.36 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate is sourced from PubChem (CID 71429055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).