1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone

C12H14O4S — CID 63904019

IUPAC1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
SMILESCS(=O)(=O)c1cccc(OCC(=O)C2CC2)c1
InChIInChI=1S/C12H14O4S/c1-17(14,15)11-4-2-3-10(7-11)16-8-12(13)9-5-6-9/h2-4,7,9H,5-6,8H2,1H3
InChIKeyHEOQEWYSCIZHTG-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.45
Rot. Bonds5

About 1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone

1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone (PubChem CID 63904019) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
PubChem CID63904019
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
SMILESCS(=O)(=O)c1cccc(OCC(=O)C2CC2)c1
InChIInChI=1S/C12H14O4S/c1-17(14,15)11-4-2-3-10(7-11)16-8-12(13)9-5-6-9/h2-4,7,9H,5-6,8H2,1H3
InChIKeyHEOQEWYSCIZHTG-UHFFFAOYSA-N
XLogP1.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-cyclopropyl-3-(3-methylsulfonylphenoxy)propanoic acid
CID 63920220
1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 56799528
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94140358
N-cyclopropyl-N-(1-cyclopropylethyl)-2-(3-methylsulfonylphenoxy)acetamide
CID 75461588
1-[(4S)-4-methylazepan-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 95591231
1-(2-bromophenyl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612917
N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
CID 55093216
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
1-(4-iodophenyl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612905
2-(3-methylsulfonylphenoxy)-1-thiomorpholin-4-ylethanone
CID 56797127
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94627600

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone?
The IUPAC name of 1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone (CID 63904019) is 1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone is CS(=O)(=O)c1cccc(OCC(=O)C2CC2)c1.
What is the InChIKey of 1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone?
The InChIKey is HEOQEWYSCIZHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-17(14,15)11-4-2-3-10(7-11)16-8-12(13)9-5-6-9/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone?
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone has a molecular weight of 254.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone is sourced from PubChem (CID 63904019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).