[4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate

C16H16O5S — CID 23034393

IUPAC[4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(C=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H16O5S/c1-22(18,19)21-15-9-7-14(8-10-15)16(11-17)20-12-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3
InChIKeyJUHSVNBLQMCFAM-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.48
Rot. Bonds7

About [4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate

[4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate (PubChem CID 23034393) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is [4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate
PubChem CID23034393
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name[4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C(C=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H16O5S/c1-22(18,19)21-15-9-7-14(8-10-15)16(11-17)20-12-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3
InChIKeyJUHSVNBLQMCFAM-UHFFFAOYSA-N
XLogP2.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(styrylsulfonyloxy)benzoate
CID 5863774
(2R)-2-cyclohexyl-2-[(4-methoxyphenyl)methoxy]acetaldehyde
CID 11230796
(2S)-4-[(4-methoxyphenyl)methoxy]-2-phenylmethoxybutanal
CID 25171696
(2S,4R,6S)-4-[(4-methoxyphenyl)methoxy]-6-phenyloxane-2-carbaldehyde
CID 44517861
(rac)-2-(tert-Butoxy)-3-((4-methoxybenzyl)oxy)-2-methyl-3-phenylpropanal
CID 46869998
(3R)-3-[(4-methoxyphenyl)methoxy]-5-methylidene-7-phenylmethoxyheptanal
CID 101948221
ethyl 2-[2-[(Z)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-methylsulfonyloxyacetate
CID 138969418
1-[(4-Methoxyphenyl)methoxy]-4-phenylbutan-2-one
CID 138971631
(4S)-4-[(4-methoxyphenyl)methoxy]-4-phenylbutanal
CID 162393488
[(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate
CID 101215110
(3R)-3-[(4-methoxyphenyl)methoxy]-3-phenylpropanal
CID 11448600
Ethyl 4-(2-phenylethenylsulfonyloxy)benzoate
CID 3570617

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate?
The IUPAC name of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate (CID 23034393) is [4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C(C=O)OCc2ccccc2)cc1.
What is the InChIKey of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate?
The InChIKey is JUHSVNBLQMCFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-22(18,19)21-15-9-7-14(8-10-15)16(11-17)20-12-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3.
What are the key properties of [4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate?
[4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate has a molecular weight of 320.37 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxo-1-phenylmethoxyethyl)phenyl] methanesulfonate is sourced from PubChem (CID 23034393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).