1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone

C14H18O5S — CID 64636979

IUPAC1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone
SMILESCOc1ccc(C(=O)CS(=O)(=O)C2CCOCC2)cc1
InChIInChI=1S/C14H18O5S/c1-18-12-4-2-11(3-5-12)14(15)10-20(16,17)13-6-8-19-9-7-13/h2-5,13H,6-10H2,1H3
InChIKeyJZLMOCJSWCKLCJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.47
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone

1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone (PubChem CID 64636979) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone
PubChem CID64636979
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone
SMILESCOc1ccc(C(=O)CS(=O)(=O)C2CCOCC2)cc1
InChIInChI=1S/C14H18O5S/c1-18-12-4-2-11(3-5-12)14(15)10-20(16,17)13-6-8-19-9-7-13/h2-5,13H,6-10H2,1H3
InChIKeyJZLMOCJSWCKLCJ-UHFFFAOYSA-N
XLogP1.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-dioxolan-2-yl)-1-(4-methoxyphenyl)ethanone
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1-(4-methoxyphenyl)-2-(trifluoromethylsulfonyl)ethanone
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2-[1-(4-methoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
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2-(oxan-4-ylsulfonyl)acetic acid
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(4-methoxyphenyl)-(oxan-2-yl)methanone
CID 62212790
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N-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopropanecarboxamide
CID 94261270
1-methoxy-4-[(E)-2-(4-methoxyphenyl)-1,2-diphenylethenyl]benzene;(4-methoxyphenyl)-phenylmethanone;oxolane
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2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381769
[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
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4-[2-(4-methoxyphenyl)-2-oxoethoxy]butyl methanesulfonate
CID 102236855

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone (CID 64636979) is 1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone is COc1ccc(C(=O)CS(=O)(=O)C2CCOCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone?
The InChIKey is JZLMOCJSWCKLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-18-12-4-2-11(3-5-12)14(15)10-20(16,17)13-6-8-19-9-7-13/h2-5,13H,6-10H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone?
1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone has a molecular weight of 298.36 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(oxan-4-ylsulfonyl)ethanone is sourced from PubChem (CID 64636979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).