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

C13H19FO5S — CID 87131347

IUPAC2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCOCCF)c1
InChIInChI=1S/C13H19FO5S/c1-11-2-3-13(20(15,16)17)12(10-11)4-6-18-8-9-19-7-5-14/h2-3,10H,4-9H2,1H3,(H,15,16,17)
InChIKeyBMBUZSMHIPWLEW-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.79
Rot. Bonds9

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

2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid (PubChem CID 87131347) has the molecular formula C13H19FO5S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
PubChem CID87131347
Molecular FormulaC13H19FO5S
Molecular Weight306.36 g/mol
Exact Mass306.09
IUPAC Name2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CCOCCOCCF)c1
InChIInChI=1S/C13H19FO5S/c1-11-2-3-13(20(15,16)17)12(10-11)4-6-18-8-9-19-7-5-14/h2-3,10H,4-9H2,1H3,(H,15,16,17)
InChIKeyBMBUZSMHIPWLEW-UHFFFAOYSA-N
XLogP1.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
[4,4,5,5,6,6,7,7,8,8-Decafluoro-8-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]octyl] 4-methylbenzenesulfonate
CID 53656476
2-[2-[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 54014899
2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
CID 54052625
4-Methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid
CID 57275483
4-[12-(Trifluoromethoxy)dodecyl]benzenesulfonic acid
CID 59366612
(2-Fluoro-2-phenylethyl) 2,6-dimethyl-4-prop-1-en-2-ylbenzenesulfinate
CID 68254403
4-Methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
CID 87113934
2-[1-(2-Fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
CID 87131268
2-[2-(2-Fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
CID 87131269

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid (CID 87131347) is 2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CCOCCOCCF)c1.
What is the InChIKey of 2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is BMBUZSMHIPWLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO5S/c1-11-2-3-13(20(15,16)17)12(10-11)4-6-18-8-9-19-7-5-14/h2-3,10H,4-9H2,1H3,(H,15,16,17).
What are the key properties of 2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 306.36 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87131347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).