[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate

C17H18O5S — CID 175443884

IUPAC[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O5S/c1-12-4-10-17(11-5-12)23(19,20)22-13(2)15-6-8-16(9-7-15)21-14(3)18/h4-11,13H,1-3H3
InChIKeyNQDLFDMQDPXZNI-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.39
Rot. Bonds5

About [4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate

[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate (PubChem CID 175443884) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is [4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
PubChem CID175443884
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H18O5S/c1-12-4-10-17(11-5-12)23(19,20)22-13(2)15-6-8-16(9-7-15)21-14(3)18/h4-11,13H,1-3H3
InChIKeyNQDLFDMQDPXZNI-UHFFFAOYSA-N
XLogP3.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 150596154
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
(4-methylphenyl) acetate;zinc
CID 159589232
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
[4-[[(4-acetyloxyphenyl)-(4-methylphenyl)methoxy]-(4-methylphenyl)methyl]phenyl] acetate
CID 22925936
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate
CID 90462706
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate
CID 102213443
[4-(1-amino-1-oxopropan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 87297484

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate?
The IUPAC name of [4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate (CID 175443884) is [4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate.
What is the SMILES notation for [4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate?
The canonical SMILES for [4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate is CC(=O)Oc1ccc(C(C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate?
The InChIKey is NQDLFDMQDPXZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-12-4-10-17(11-5-12)23(19,20)22-13(2)15-6-8-16(9-7-15)21-14(3)18/h4-11,13H,1-3H3.
What are the key properties of [4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate?
[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate has a molecular weight of 334.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate is sourced from PubChem (CID 175443884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).