3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid

C14H20O7S — CID 164864429

IUPAC3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCC(=O)O)cc1
InChIInChI=1S/C14H20O7S/c1-12-2-4-13(5-3-12)22(17,18)21-11-10-20-9-8-19-7-6-14(15)16/h2-5H,6-11H2,1H3,(H,15,16)
InChIKeyJMJYAITWFIJUSK-UHFFFAOYSA-N
MW332.37 g/mol
LogP1.21
Rot. Bonds11

About 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid

3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid (PubChem CID 164864429) has the molecular formula C14H20O7S and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
PubChem CID164864429
Molecular FormulaC14H20O7S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Name3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCC(=O)O)cc1
InChIInChI=1S/C14H20O7S/c1-12-2-4-13(5-3-12)22(17,18)21-11-10-20-9-8-19-7-6-14(15)16/h2-5H,6-11H2,1H3,(H,15,16)
InChIKeyJMJYAITWFIJUSK-UHFFFAOYSA-N
XLogP1.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
CID 156788750
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid
CID 168842473
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid (CID 164864429) is 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid is Cc1ccc(S(=O)(=O)OCCOCCOCCC(=O)O)cc1.
What is the InChIKey of 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid?
The InChIKey is JMJYAITWFIJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7S/c1-12-2-4-13(5-3-12)22(17,18)21-11-10-20-9-8-19-7-6-14(15)16/h2-5H,6-11H2,1H3,(H,15,16).
What are the key properties of 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid?
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid has a molecular weight of 332.37 g/mol, XLogP of 1.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 164864429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).