1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one

C12H14O5S — CID 22367118

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one
SMILESCC(=O)CS(=O)(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5S/c1-9(13)7-18(14,15)5-4-10-2-3-11-12(6-10)17-8-16-11/h2-3,6H,4-5,7-8H2,1H3
InChIKeyWMMDCCIDQQMUMP-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.96
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one

1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one (PubChem CID 22367118) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one
PubChem CID22367118
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one
SMILESCC(=O)CS(=O)(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H14O5S/c1-9(13)7-18(14,15)5-4-10-2-3-11-12(6-10)17-8-16-11/h2-3,6H,4-5,7-8H2,1H3
InChIKeyWMMDCCIDQQMUMP-UHFFFAOYSA-N
XLogP0.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
acetamido-[2-(1,3-benzodioxol-5-yl)ethyl]-dimethylazanium
CID 24898681
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one (CID 22367118) is 1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one is CC(=O)CS(=O)(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one?
The InChIKey is WMMDCCIDQQMUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-9(13)7-18(14,15)5-4-10-2-3-11-12(6-10)17-8-16-11/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one?
1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one has a molecular weight of 270.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethylsulfonyl]propan-2-one is sourced from PubChem (CID 22367118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).