[4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate

C17H22O5S — CID 123403772

IUPAC[4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate
SMILESCS(=O)(=O)OC1=CC=C(C2OCC(C3=CC=CCC3)CO2)CC1
InChIInChI=1S/C17H22O5S/c1-23(18,19)22-16-9-7-14(8-10-16)17-20-11-15(12-21-17)13-5-3-2-4-6-13/h2-3,5,7,9,15,17H,4,6,8,10-12H2,1H3
InChIKeyYQQMDSLUMPSIKA-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.83
Rot. Bonds4

About [4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate

[4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate (PubChem CID 123403772) has the molecular formula C17H22O5S and a molecular weight of 338.42 g/mol. Its IUPAC name is [4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate.

Molecular Properties

Compound Name[4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate
PubChem CID123403772
Molecular FormulaC17H22O5S
Molecular Weight338.42 g/mol
Exact Mass338.12
IUPAC Name[4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate
SMILESCS(=O)(=O)OC1=CC=C(C2OCC(C3=CC=CCC3)CO2)CC1
InChIInChI=1S/C17H22O5S/c1-23(18,19)22-16-9-7-14(8-10-16)17-20-11-15(12-21-17)13-5-3-2-4-6-13/h2-3,5,7,9,15,17H,4,6,8,10-12H2,1H3
InChIKeyYQQMDSLUMPSIKA-UHFFFAOYSA-N
XLogP2.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.83
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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Related Compounds

5-Cyclohexa-1,3-dien-1-yl-2-(4-ethoxycyclohexa-1,3-dien-1-yl)-1,3-dioxane
CID 123547317

Frequently Asked Questions

What is the IUPAC name of [4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate?
The IUPAC name of [4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate (CID 123403772) is [4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate.
What is the SMILES notation for [4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate?
The canonical SMILES for [4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate is CS(=O)(=O)OC1=CC=C(C2OCC(C3=CC=CCC3)CO2)CC1.
What is the InChIKey of [4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate?
The InChIKey is YQQMDSLUMPSIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-23(18,19)22-16-9-7-14(8-10-16)17-20-11-15(12-21-17)13-5-3-2-4-6-13/h2-3,5,7,9,15,17H,4,6,8,10-12H2,1H3.
What are the key properties of [4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate?
[4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate has a molecular weight of 338.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-cyclohexa-1,3-dien-1-yl-1,3-dioxan-2-yl)cyclohexa-1,3-dien-1-yl] methanesulfonate is sourced from PubChem (CID 123403772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).