2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate

C15H16O4S — CID 11460554

IUPAC2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(O)cc2)cc1
InChIInChI=1S/C15H16O4S/c1-12-2-8-15(9-3-12)20(17,18)19-11-10-13-4-6-14(16)7-5-13/h2-9,16H,10-11H2,1H3
InChIKeyRRVCVIKEEIVNJV-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.65
Rot. Bonds5

About 2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate

2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 11460554) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
PubChem CID11460554
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(O)cc2)cc1
InChIInChI=1S/C15H16O4S/c1-12-2-8-15(9-3-12)20(17,18)19-11-10-13-4-6-14(16)7-5-13/h2-9,16H,10-11H2,1H3
InChIKeyRRVCVIKEEIVNJV-UHFFFAOYSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.65
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

2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl 4-methylbenzenesulfonate
CID 155606420
2-[2-[2-(4-bromophenyl)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 118226132
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
4-[2-(4-methylphenyl)sulfonylethyl]phenol
CID 141218535
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
4-[5-(4-methylphenyl)sulfonyloxypentyl]benzoic acid
CID 146627340
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
2-(3-oxo-1,2-dihydroinden-5-yl)ethyl 4-methylbenzenesulfonate
CID 59318303
CID 59014857
CID 59014857

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate (CID 11460554) is 2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc(O)cc2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is RRVCVIKEEIVNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-12-2-8-15(9-3-12)20(17,18)19-11-10-13-4-6-14(16)7-5-13/h2-9,16H,10-11H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate?
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 292.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11460554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).