[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate

C11H14O5S — CID 13311957

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate
SMILESCOc1ccc(C(=O)C(C)OS(C)(=O)=O)cc1
InChIInChI=1S/C11H14O5S/c1-8(16-17(3,13)14)11(12)9-4-6-10(15-2)7-5-9/h4-8H,1-3H3
InChIKeyCKBMKFOFAODHSL-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.24
Rot. Bonds5

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate (PubChem CID 13311957) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate
PubChem CID13311957
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate
SMILESCOc1ccc(C(=O)C(C)OS(C)(=O)=O)cc1
InChIInChI=1S/C11H14O5S/c1-8(16-17(3,13)14)11(12)9-4-6-10(15-2)7-5-9/h4-8H,1-3H3
InChIKeyCKBMKFOFAODHSL-UHFFFAOYSA-N
XLogP1.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-methylsulfonylpropan-1-one
CID 62786269
[(2S)-1-(5-methoxy-1-benzofuran-2-yl)-1-oxopropan-2-yl] methanesulfonate
CID 101192784
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
1,1-diethoxyethane;ethene;[1-(4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] methanesulfonate
CID 88752374
2-(2-ethylbutoxy)-1-(4-methoxyphenyl)propan-1-one
CID 114208468
2-heptoxy-1-(4-methoxyphenyl)propan-1-one
CID 43800113
1-(4-methoxyphenyl)-2-methylsulfinylpropan-1-one
CID 64640564
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
(2S)-1-(4-methoxyphenyl)-2-(methylamino)propan-1-one
CID 51371469

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate (CID 13311957) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate is COc1ccc(C(=O)C(C)OS(C)(=O)=O)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate?
The InChIKey is CKBMKFOFAODHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-8(16-17(3,13)14)11(12)9-4-6-10(15-2)7-5-9/h4-8H,1-3H3.
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate has a molecular weight of 258.29 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] methanesulfonate is sourced from PubChem (CID 13311957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).