2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid

C9H11FO4S — CID 21333677

IUPAC2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
SMILESCc1ccc(OCCS(=O)(=O)O)c(F)c1
InChIInChI=1S/C9H11FO4S/c1-7-2-3-9(8(10)6-7)14-4-5-15(11,12)13/h2-3,6H,4-5H2,1H3,(H,11,12,13)
InChIKeyGVQYHWJPIIEQSU-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.40
Rot. Bonds4

About 2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid

2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid (PubChem CID 21333677) has the molecular formula C9H11FO4S and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
PubChem CID21333677
Molecular FormulaC9H11FO4S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
SMILESCc1ccc(OCCS(=O)(=O)O)c(F)c1
InChIInChI=1S/C9H11FO4S/c1-7-2-3-9(8(10)6-7)14-4-5-15(11,12)13/h2-3,6H,4-5H2,1H3,(H,11,12,13)
InChIKeyGVQYHWJPIIEQSU-UHFFFAOYSA-N
XLogP1.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
CID 21333655
2-(2-fluoro-4-methylphenoxy)ethanamine
CID 83695309
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 154628139
3-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 154628125
2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
CID 157057570
2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate
CID 54317082
ethane;1-(2-fluoro-4-methylphenoxy)-2-methylpropan-2-ol
CID 145227313
triethyl-[2-(2-fluoro-4-methylphenoxy)ethyl]phosphanium iodide
CID 157188616
2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
(2-fluoro-4-methylphenoxy)methanesulfinamide
CID 142961172
1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium
CID 21333604

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid?
The IUPAC name of 2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid (CID 21333677) is 2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid?
The canonical SMILES for 2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid is Cc1ccc(OCCS(=O)(=O)O)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid?
The InChIKey is GVQYHWJPIIEQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO4S/c1-7-2-3-9(8(10)6-7)14-4-5-15(11,12)13/h2-3,6H,4-5H2,1H3,(H,11,12,13).
What are the key properties of 2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid?
2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid has a molecular weight of 234.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid is sourced from PubChem (CID 21333677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).