ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate

C13H16O6S — CID 43132437

IUPACethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16O6S/c1-2-17-13(14)5-8-20(15,16)10-3-4-11-12(9-10)19-7-6-18-11/h3-4,9H,2,5-8H2,1H3
InChIKeyFNRNZCYNMVJDJA-UHFFFAOYSA-N
MW300.33 g/mol
LogP1.18
Rot. Bonds5

About ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate

ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate (PubChem CID 43132437) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
PubChem CID43132437
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Nameethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16O6S/c1-2-17-13(14)5-8-20(15,16)10-3-4-11-12(9-10)19-7-6-18-11/h3-4,9H,2,5-8H2,1H3
InChIKeyFNRNZCYNMVJDJA-UHFFFAOYSA-N
XLogP1.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-phenylpropanamide
CID 43000811
N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide
CID 34284353
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
N-(2-amino-2-ethylbutyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)propanamide;hydrochloride
CID 119642840
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride
CID 119657872
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
ethyl 3-[4-(2-chloroacetyl)phenyl]sulfonylpropanoate
CID 94780639
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115257264
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 35327498

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate?
The IUPAC name of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate (CID 43132437) is ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate.
What is the SMILES notation for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate?
The canonical SMILES for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate is CCOC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate?
The InChIKey is FNRNZCYNMVJDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6S/c1-2-17-13(14)5-8-20(15,16)10-3-4-11-12(9-10)19-7-6-18-11/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate?
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate has a molecular weight of 300.33 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate is sourced from PubChem (CID 43132437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).