ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate

C18H18O6S — CID 25215705

IUPACethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18O6S/c1-2-22-18(19)12-25(20,21)15-6-3-13(4-7-15)14-5-8-16-17(11-14)24-10-9-23-16/h3-8,11H,2,9-10,12H2,1H3
InChIKeyMMGOBONWEPAPTI-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.46
Rot. Bonds5

About ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate

ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate (PubChem CID 25215705) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate
PubChem CID25215705
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Nameethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18O6S/c1-2-22-18(19)12-25(20,21)15-6-3-13(4-7-15)14-5-8-16-17(11-14)24-10-9-23-16/h3-8,11H,2,9-10,12H2,1H3
InChIKeyMMGOBONWEPAPTI-UHFFFAOYSA-N
XLogP2.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate (CID 25215705) is ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate?
The InChIKey is MMGOBONWEPAPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-2-22-18(19)12-25(20,21)15-6-3-13(4-7-15)14-5-8-16-17(11-14)24-10-9-23-16/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate?
ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate has a molecular weight of 362.40 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]sulfonylacetate is sourced from PubChem (CID 25215705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).