3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid

C12H18O6S — CID 87126341

IUPAC3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid
SMILESCOCCOCCOc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C12H18O6S/c1-10-3-4-11(19(13,14)15)9-12(10)18-8-7-17-6-5-16-2/h3-4,9H,5-8H2,1-2H3,(H,13,14,15)
InChIKeyOETGKLAMWBKFOP-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.28
Rot. Bonds8

About 3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid

3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid (PubChem CID 87126341) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid
PubChem CID87126341
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Name3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid
SMILESCOCCOCCOc1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C12H18O6S/c1-10-3-4-11(19(13,14)15)9-12(10)18-8-7-17-6-5-16-2/h3-4,9H,5-8H2,1-2H3,(H,13,14,15)
InChIKeyOETGKLAMWBKFOP-UHFFFAOYSA-N
XLogP1.28
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[2-(3-methoxypropoxy)ethoxy]-4-methylbenzoic acid
CID 103177358
propyl 3-(2-methoxyethoxy)-4-methylbenzenesulfonate
CID 175217951
[3-(2-methoxyethoxy)-4-methylphenyl]methanol
CID 118408450
4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 61492538
4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride
CID 103178206
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
4-[2-(2-ethoxyethoxy)ethoxy]benzenesulfonic acid
CID 20595012
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol;4-methylbenzenesulfonic acid
CID 175508150
2-methoxyethanol;4-methylbenzenesulfonic acid
CID 86185124
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4,5-dimethylphenoxy]ethoxy]ethoxy]ethanol
CID 59950660
1-[2-(2-methoxyethoxy)ethoxy]-2,4-dimethylbenzene
CID 64764967

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid?
The IUPAC name of 3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid (CID 87126341) is 3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid is COCCOCCOc1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid?
The InChIKey is OETGKLAMWBKFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S/c1-10-3-4-11(19(13,14)15)9-12(10)18-8-7-17-6-5-16-2/h3-4,9H,5-8H2,1-2H3,(H,13,14,15).
What are the key properties of 3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid?
3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid has a molecular weight of 290.34 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)ethoxy]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87126341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).