2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid

C11H15FO4S — CID 87131269

IUPAC2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCF)c1
InChIInChI=1S/C11H15FO4S/c1-9-2-3-11(17(13,14)15)10(8-9)4-6-16-7-5-12/h2-3,8H,4-7H2,1H3,(H,13,14,15)
InChIKeyAFOUOOIURKSOKQ-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.77
Rot. Bonds6

About 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid

2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid (PubChem CID 87131269) has the molecular formula C11H15FO4S and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
PubChem CID87131269
Molecular FormulaC11H15FO4S
Molecular Weight262.30 g/mol
Exact Mass262.07
IUPAC Name2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCF)c1
InChIInChI=1S/C11H15FO4S/c1-9-2-3-11(17(13,14)15)10(8-9)4-6-16-7-5-12/h2-3,8H,4-7H2,1H3,(H,13,14,15)
InChIKeyAFOUOOIURKSOKQ-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-Fluoro-2-phenylethyl) 4-methylbenzenesulfonate
CID 12756880
4-(2-Methoxyethyl)benzene-1-sulfonyl chloride
CID 16788348
[(2R)-2-fluoro-2-phenylethyl] 4-methylbenzenesulfonate
CID 101623025
(6-Fluoro-6-methylheptyl) 4-methylbenzenesulfonate
CID 176437218
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid
CID 54256106
4-Methyl-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid
CID 87271451
2-Fluorooctyl p-toluenesulfonate
CID 14297706
(S)-2-fluorooctyl p-toluenesulfonate
CID 14297707
[(2S)-2-fluoro-2-methylheptyl] 4-methylbenzenesulfonate
CID 15346418
2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid
CID 18393321
3-(Trifluoromethyl)phenethyl tosylate
CID 18411885
2-(Methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid
CID 22910414

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid (CID 87131269) is 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCCF)c1.
What is the InChIKey of 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is AFOUOOIURKSOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO4S/c1-9-2-3-11(17(13,14)15)10(8-9)4-6-16-7-5-12/h2-3,8H,4-7H2,1H3,(H,13,14,15).
What are the key properties of 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid?
2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 262.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87131269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).