2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate

C11H14O6S — CID 87870295

IUPAC2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1cccc2c1OCCO2
InChIInChI=1S/C11H14O6S/c1-18(12,13)17-8-7-15-10-4-2-3-9-11(10)16-6-5-14-9/h2-4H,5-8H2,1H3
InChIKeyMGXOHSUROPXTDD-UHFFFAOYSA-N
MW274.29 g/mol
LogP0.81
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate

2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate (PubChem CID 87870295) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
PubChem CID87870295
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1cccc2c1OCCO2
InChIInChI=1S/C11H14O6S/c1-18(12,13)17-8-7-15-10-4-2-3-9-11(10)16-6-5-14-9/h2-4H,5-8H2,1H3
InChIKeyMGXOHSUROPXTDD-UHFFFAOYSA-N
XLogP0.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,2-difluoroethoxy)ethoxy]-2,3-dihydro-1,4-benzodioxine
CID 99827780
3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
CID 21228871
2-[3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)propyl]isoindole-1,3-dione
CID 70118493
2-(2-ethylphenoxy)ethyl methanesulfonate
CID 19809138
2-(2-methylsulfonylphenoxy)ethyl methanesulfonate
CID 121418636
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile
CID 121002738
N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
CID 122199548
N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]-3-methylbenzenesulfonamide
CID 71151728
4-chloro-N-[1-[2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl]azetidin-3-yl]benzenesulfonamide
CID 71151710
4-(2-butan-2-yloxyethoxy)-1,3-benzodioxole
CID 22974648
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 7372981
[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7372980

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate (CID 87870295) is 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate is CS(=O)(=O)OCCOc1cccc2c1OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate?
The InChIKey is MGXOHSUROPXTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6S/c1-18(12,13)17-8-7-15-10-4-2-3-9-11(10)16-6-5-14-9/h2-4H,5-8H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate?
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate has a molecular weight of 274.29 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate is sourced from PubChem (CID 87870295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).