1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate

C15H16O4S — CID 150596154

IUPAC1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C15H16O4S/c1-11-3-9-15(10-4-11)20(17,18)19-12(2)13-5-7-14(16)8-6-13/h3-10,12,16H,1-2H3
InChIKeyIQXASIUYQZYQPH-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.17
Rot. Bonds4

About 1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate

1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 150596154) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
PubChem CID150596154
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)c2ccc(O)cc2)cc1
InChIInChI=1S/C15H16O4S/c1-11-3-9-15(10-4-11)20(17,18)19-12(2)13-5-7-14(16)8-6-13/h3-10,12,16H,1-2H3
InChIKeyIQXASIUYQZYQPH-UHFFFAOYSA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
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-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate
CID 140988760
1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate
CID 102213443
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
CID 88751491
[(1R)-1-(3-nitrophenyl)ethyl] 4-methylbenzenesulfonate
CID 102399410
[4-[(2S)-2-(4-methylphenyl)sulfonyloxypropanoyl]oxyphenyl] (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 130471415
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate (CID 150596154) is 1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)c2ccc(O)cc2)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is IQXASIUYQZYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-11-3-9-15(10-4-11)20(17,18)19-12(2)13-5-7-14(16)8-6-13/h3-10,12,16H,1-2H3.
What are the key properties of 1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 292.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 150596154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).