2-hydroxyethyl 4-fluorobenzenesulfonate

C8H9FO4S — CID 87089418

IUPAC2-hydroxyethyl 4-fluorobenzenesulfonate
SMILESO=S(=O)(OCCO)c1ccc(F)cc1
InChIInChI=1S/C8H9FO4S/c9-7-1-3-8(4-2-7)14(11,12)13-6-5-10/h1-4,10H,5-6H2
InChIKeyXNZLSIIMUHGSCE-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.52
Rot. Bonds4

About 2-hydroxyethyl 4-fluorobenzenesulfonate

2-hydroxyethyl 4-fluorobenzenesulfonate (PubChem CID 87089418) has the molecular formula C8H9FO4S and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-hydroxyethyl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name2-hydroxyethyl 4-fluorobenzenesulfonate
PubChem CID87089418
Molecular FormulaC8H9FO4S
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name2-hydroxyethyl 4-fluorobenzenesulfonate
SMILESO=S(=O)(OCCO)c1ccc(F)cc1
InChIInChI=1S/C8H9FO4S/c9-7-1-3-8(4-2-7)14(11,12)13-6-5-10/h1-4,10H,5-6H2
InChIKeyXNZLSIIMUHGSCE-UHFFFAOYSA-N
XLogP0.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.52
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-hydroxyethyl 4-tert-butylbenzenesulfonate
CID 169441339
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
ethyl 4-fluorobenzenesulfonate
CID 15066302
(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
CID 59087607
hex-5-ynyl 4-fluorobenzenesulfonate
CID 10777448
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-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
CID 154937629
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
CID 61248662
phenacyl 4-fluorobenzenesulfonate
CID 86156367
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
CID 142505105
(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)benzenesulfonate
CID 87281370

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-fluorobenzenesulfonate?
The IUPAC name of 2-hydroxyethyl 4-fluorobenzenesulfonate (CID 87089418) is 2-hydroxyethyl 4-fluorobenzenesulfonate.
What is the SMILES notation for 2-hydroxyethyl 4-fluorobenzenesulfonate?
The canonical SMILES for 2-hydroxyethyl 4-fluorobenzenesulfonate is O=S(=O)(OCCO)c1ccc(F)cc1.
What is the InChIKey of 2-hydroxyethyl 4-fluorobenzenesulfonate?
The InChIKey is XNZLSIIMUHGSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO4S/c9-7-1-3-8(4-2-7)14(11,12)13-6-5-10/h1-4,10H,5-6H2.
What are the key properties of 2-hydroxyethyl 4-fluorobenzenesulfonate?
2-hydroxyethyl 4-fluorobenzenesulfonate has a molecular weight of 220.22 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-fluorobenzenesulfonate is sourced from PubChem (CID 87089418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).