2-hydroxyethyl 4-tert-butylbenzenesulfonate

C12H18O4S — CID 169441339

IUPAC2-hydroxyethyl 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)OCCO)cc1
InChIInChI=1S/C12H18O4S/c1-12(2,3)10-4-6-11(7-5-10)17(14,15)16-9-8-13/h4-7,13H,8-9H2,1-3H3
InChIKeyARDSRDQZZGQKRH-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.68
Rot. Bonds4

About 2-hydroxyethyl 4-tert-butylbenzenesulfonate

2-hydroxyethyl 4-tert-butylbenzenesulfonate (PubChem CID 169441339) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-hydroxyethyl 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl 4-tert-butylbenzenesulfonate
PubChem CID169441339
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2-hydroxyethyl 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)OCCO)cc1
InChIInChI=1S/C12H18O4S/c1-12(2,3)10-4-6-11(7-5-10)17(14,15)16-9-8-13/h4-7,13H,8-9H2,1-3H3
InChIKeyARDSRDQZZGQKRH-UHFFFAOYSA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.68
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

butyl 4-tert-butylbenzenesulfonate
CID 22436743
hexadecyl 4-tert-butylbenzenesulfonate
CID 151287191
2-hydroxyethyl 4-fluorobenzenesulfonate
CID 87089418
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
(4-hydroxy-3-methoxybutyl) 4-[(E)-2-[4-[(E)-2-(4-tert-butylphenyl)ethenyl]phenyl]ethenyl]benzenesulfonate
CID 58880752
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
3-(1,3-dioxoisoindol-2-yl)propyl 4-tert-butylbenzenesulfonate
CID 110504539
3-(4-tert-butylphenyl)sulfonyloxybutan-2-yl 4-tert-butylbenzenesulfonate
CID 89439343
bis(2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate);2-[2-[2-[2-[2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 165094652
2-(2-hydroxyethyldisulfanyl)ethyl 4-methylbenzenesulfonate
CID 102514868

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-tert-butylbenzenesulfonate?
The IUPAC name of 2-hydroxyethyl 4-tert-butylbenzenesulfonate (CID 169441339) is 2-hydroxyethyl 4-tert-butylbenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl 4-tert-butylbenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)OCCO)cc1.
What is the InChIKey of 2-hydroxyethyl 4-tert-butylbenzenesulfonate?
The InChIKey is ARDSRDQZZGQKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-12(2,3)10-4-6-11(7-5-10)17(14,15)16-9-8-13/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 2-hydroxyethyl 4-tert-butylbenzenesulfonate?
2-hydroxyethyl 4-tert-butylbenzenesulfonate has a molecular weight of 258.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 169441339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).