[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate

C19H18O7S — CID 8855831

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18O7S/c1-2-27(22,23)18-6-4-3-5-14(18)19(21)26-12-15(20)13-7-8-16-17(11-13)25-10-9-24-16/h3-8,11H,2,9-10,12H2,1H3
InChIKeyVVDHRFAOXYRUCQ-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.29
Rot. Bonds6

About [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate (PubChem CID 8855831) has the molecular formula C19H18O7S and a molecular weight of 390.41 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
PubChem CID8855831
Molecular FormulaC19H18O7S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18O7S/c1-2-27(22,23)18-6-4-3-5-14(18)19(21)26-12-15(20)13-7-8-16-17(11-13)25-10-9-24-16/h3-8,11H,2,9-10,12H2,1H3
InChIKeyVVDHRFAOXYRUCQ-UHFFFAOYSA-N
XLogP2.29
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658445
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2410537
[2-(3-fluorophenyl)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8677319
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841021
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 4783886
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855028
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417661
[2-(diethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 7456986

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate (CID 8855831) is [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The InChIKey is VVDHRFAOXYRUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O7S/c1-2-27(22,23)18-6-4-3-5-14(18)19(21)26-12-15(20)13-7-8-16-17(11-13)25-10-9-24-16/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate has a molecular weight of 390.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8855831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).