2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate

C13H16O5S — CID 87887107

IUPAC2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C13H16O5S/c1-19(14,15)17-8-7-12-9-16-10-13(18-12)11-5-3-2-4-6-11/h2-3,5,9-10H,4,6-8H2,1H3
InChIKeyGSENURAHJRIQLY-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.36
Rot. Bonds5

About 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate

2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate (PubChem CID 87887107) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate
PubChem CID87887107
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1=COC=C(C2=CC=CCC2)O1
InChIInChI=1S/C13H16O5S/c1-19(14,15)17-8-7-12-9-16-10-13(18-12)11-5-3-2-4-6-11/h2-3,5,9-10H,4,6-8H2,1H3
InChIKeyGSENURAHJRIQLY-UHFFFAOYSA-N
XLogP2.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate?
The IUPAC name of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate (CID 87887107) is 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate is CS(=O)(=O)OCCC1=COC=C(C2=CC=CCC2)O1.
What is the InChIKey of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate?
The InChIKey is GSENURAHJRIQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-19(14,15)17-8-7-12-9-16-10-13(18-12)11-5-3-2-4-6-11/h2-3,5,9-10H,4,6-8H2,1H3.
What are the key properties of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate?
2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate has a molecular weight of 284.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl methanesulfonate is sourced from PubChem (CID 87887107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).