2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid

C13H19FO5S — CID 87131346

IUPAC2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(C)OCCOCCF)c1
InChIInChI=1S/C13H19FO5S/c1-10-3-4-13(20(15,16)17)12(9-10)11(2)19-8-7-18-6-5-14/h3-4,9,11H,5-8H2,1-2H3,(H,15,16,17)
InChIKeyMCGUSPAQOVELMJ-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.31
Rot. Bonds8

About 2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid

2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid (PubChem CID 87131346) has the molecular formula C13H19FO5S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
PubChem CID87131346
Molecular FormulaC13H19FO5S
Molecular Weight306.36 g/mol
Exact Mass306.09
IUPAC Name2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(C)OCCOCCF)c1
InChIInChI=1S/C13H19FO5S/c1-10-3-4-13(20(15,16)17)12(9-10)11(2)19-8-7-18-6-5-14/h3-4,9,11H,5-8H2,1-2H3,(H,15,16,17)
InChIKeyMCGUSPAQOVELMJ-UHFFFAOYSA-N
XLogP2.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.31
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-(Benzyloxy)ethyl 4-methylbenzenesulfonate
CID 561375
2-(2-(2-(Benzyloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 12853231
2-(2-(Benzyloxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 14004864
2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088
[(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 134881047
[(2S,3S)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10946652
[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11109479
[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 11635427
4-[2-Methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid
CID 18679035
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methylbenzenesulfonic acid
CID 54256106
[1-(4-Fluorophenyl)-1,1-dimethoxypropan-2-yl] 4-methylbenzenesulfonate
CID 13051654
2-(Methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid
CID 22910414

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid (CID 87131346) is 2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C(C)OCCOCCF)c1.
What is the InChIKey of 2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is MCGUSPAQOVELMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO5S/c1-10-3-4-13(20(15,16)17)12(9-10)11(2)19-8-7-18-6-5-14/h3-4,9,11H,5-8H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid?
2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 306.36 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87131346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).