[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate

C15H16O4S — CID 87296887

IUPAC[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(C)O)c2)cc1
InChIInChI=1S/C15H16O4S/c1-11-6-8-15(9-7-11)20(17,18)19-14-5-3-4-13(10-14)12(2)16/h3-10,12,16H,1-2H3
InChIKeyLDMMCFCBGPRFFU-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.82
Rot. Bonds4

About [3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate

[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 87296887) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is [3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID87296887
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(C(C)O)c2)cc1
InChIInChI=1S/C15H16O4S/c1-11-6-8-15(9-7-11)20(17,18)19-14-5-3-4-13(10-14)12(2)16/h3-10,12,16H,1-2H3
InChIKeyLDMMCFCBGPRFFU-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
[3-(1-hydroxyethyl)phenyl] methanesulfonate
CID 75220208
[3-[1-(benzylideneamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 123336581
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
CID 66553530
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
[3-[2-(dimethylamino)propyl]phenyl] 4-methylbenzenesulfonate
CID 23034261
[3-[cyano(trimethylsilyloxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87297713
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
[3-[cyano(phenylmethoxy)methyl]phenyl] 4-methylbenzenesulfonate
CID 87298330
(1R)-1-[3-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 63366566

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate (CID 87296887) is [3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(C(C)O)c2)cc1.
What is the InChIKey of [3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is LDMMCFCBGPRFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-11-6-8-15(9-7-11)20(17,18)19-14-5-3-4-13(10-14)12(2)16/h3-10,12,16H,1-2H3.
What are the key properties of [3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate?
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 292.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87296887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).