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

C11H15FO4S — CID 87131268

IUPAC2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(C)OCCF)c1
InChIInChI=1S/C11H15FO4S/c1-8-3-4-11(17(13,14)15)10(7-8)9(2)16-6-5-12/h3-4,7,9H,5-6H2,1-2H3,(H,13,14,15)
InChIKeyZRWCAUDFYZILMY-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.29
Rot. Bonds5

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

2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid (PubChem CID 87131268) has the molecular formula C11H15FO4S and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
PubChem CID87131268
Molecular FormulaC11H15FO4S
Molecular Weight262.30 g/mol
Exact Mass262.07
IUPAC Name2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(C)OCCF)c1
InChIInChI=1S/C11H15FO4S/c1-8-3-4-11(17(13,14)15)10(7-8)9(2)16-6-5-12/h3-4,7,9H,5-6H2,1-2H3,(H,13,14,15)
InChIKeyZRWCAUDFYZILMY-UHFFFAOYSA-N
XLogP2.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.29
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-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
4-(Methoxymethyl)-2-methylbenzene-1-sulfonamide
CID 83271496
3-Fluoro-4-(methoxymethyl)benzene-1-sulfonyl chloride
CID 83271808
[(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 134881047
4-[2-Methyl-1-[2-methyl-1-(4-sulfophenyl)prop-2-enoxy]prop-2-enyl]benzenesulfonic acid
CID 18679035
2-(Fluoromethyl)-3-(4-methylsulfonylphenyl)oxirane
CID 13590078
2-(Methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid
CID 22910414
Propan-2-yl 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate
CID 22910473
Sodium;2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate
CID 23708581
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
4-Methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
CID 87113934
2-[2-(2-Fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
CID 87131269

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid (CID 87131268) is 2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C(C)OCCF)c1.
What is the InChIKey of 2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid?
The InChIKey is ZRWCAUDFYZILMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO4S/c1-8-3-4-11(17(13,14)15)10(7-8)9(2)16-6-5-12/h3-4,7,9H,5-6H2,1-2H3,(H,13,14,15).
What are the key properties of 2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid?
2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid has a molecular weight of 262.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87131268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).