2-(2-fluoro-4-methylphenoxy)ethanesulfonate

C9H10FO4S- — CID 21333676

IUPAC2-(2-fluoro-4-methylphenoxy)ethanesulfonate
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)/p-1
InChIKeyGVQYHWJPIIEQSU-UHFFFAOYSA-M
MW233.24 g/mol
LogP1.06
Rot. Bonds4

About 2-(2-fluoro-4-methylphenoxy)ethanesulfonate

2-(2-fluoro-4-methylphenoxy)ethanesulfonate (PubChem CID 21333676) has the molecular formula C9H10FO4S- and a molecular weight of 233.24 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenoxy)ethanesulfonate.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenoxy)ethanesulfonate
PubChem CID21333676
Molecular FormulaC9H10FO4S-
Molecular Weight233.24 g/mol
Exact Mass233.03
IUPAC Name2-(2-fluoro-4-methylphenoxy)ethanesulfonate
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)/p-1
InChIKeyGVQYHWJPIIEQSU-UHFFFAOYSA-M
XLogP1.06
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-alpha-toluenethiol
CID 80407
Entsufon Sodium
CID 23691009
4-Ethoxystyrene
CID 79570
Benzene, 1-ethoxy-4-methyl-
CID 73955
7-(4-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017344
7-(2-Benzyloxy-phenyl)-heptanesulfonyl fluoride
CID 25017346
7-(4-Benzyloxy-phenyl)-heptane-1-sulfonic acid methyl ester
CID 25017611
5-(4-Benzyloxy-phenyl)-pentanesulfonyl fluoride
CID 44128291
Methanesulfonic acid, 1,1,1-trifluoro-, 4'-ethoxy-2',3,3'-trifluoro(1,1'-biphenyl)-2-yl ester
CID 118458343
ethanesulfonic acid, 2-(2-(4-(1,1,3,3-tetramethylbutyl)phenoxy)ethoxy)-, sodium salt
CID 23678864
Benzenemethanesulfonic acid, alpha-hydroxy-4-methoxy-, sodium salt (1:1)
CID 23686664
4-(4-Phenylmethoxyphenoxy)butane-1-sulfonyl fluoride
CID 71452048

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenoxy)ethanesulfonate?
The IUPAC name of 2-(2-fluoro-4-methylphenoxy)ethanesulfonate (CID 21333676) is 2-(2-fluoro-4-methylphenoxy)ethanesulfonate.
What is the SMILES notation for 2-(2-fluoro-4-methylphenoxy)ethanesulfonate?
The canonical SMILES for 2-(2-fluoro-4-methylphenoxy)ethanesulfonate is Cc1ccc(OCCS(=O)(=O)[O-])c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylphenoxy)ethanesulfonate?
The InChIKey is GVQYHWJPIIEQSU-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(2-fluoro-4-methylphenoxy)ethanesulfonate?
2-(2-fluoro-4-methylphenoxy)ethanesulfonate has a molecular weight of 233.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenoxy)ethanesulfonate is sourced from PubChem (CID 21333676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).