5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid

C18H28O9S — CID 168842473

IUPAC5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid
SMILESCc1ccc(S(=O)(=O)OOCCOCCOCCOCCCCC(=O)O)cc1
InChIInChI=1S/C18H28O9S/c1-16-5-7-17(8-6-16)28(21,22)27-26-15-14-25-13-12-24-11-10-23-9-3-2-4-18(19)20/h5-8H,2-4,9-15H2,1H3,(H,19,20)
InChIKeyCSUIIXJNKSHLRR-UHFFFAOYSA-N
MW420.48 g/mol
LogP1.94
Rot. Bonds17

About 5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid

5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid (PubChem CID 168842473) has the molecular formula C18H28O9S and a molecular weight of 420.48 g/mol. Its IUPAC name is 5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid
PubChem CID168842473
Molecular FormulaC18H28O9S
Molecular Weight420.48 g/mol
Exact Mass420.15
IUPAC Name5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid
SMILESCc1ccc(S(=O)(=O)OOCCOCCOCCOCCCCC(=O)O)cc1
InChIInChI=1S/C18H28O9S/c1-16-5-7-17(8-6-16)28(21,22)27-26-15-14-25-13-12-24-11-10-23-9-3-2-4-18(19)20/h5-8H,2-4,9-15H2,1H3,(H,19,20)
InChIKeyCSUIIXJNKSHLRR-UHFFFAOYSA-N
XLogP1.94
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
dodecanedioic acid;1,4-xylene
CID 66586315
2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
CID 156788750
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
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
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
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
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid?
The IUPAC name of 5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid (CID 168842473) is 5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid.
What is the SMILES notation for 5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid?
The canonical SMILES for 5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid is Cc1ccc(S(=O)(=O)OOCCOCCOCCOCCCCC(=O)O)cc1.
What is the InChIKey of 5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid?
The InChIKey is CSUIIXJNKSHLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O9S/c1-16-5-7-17(8-6-16)28(21,22)27-26-15-14-25-13-12-24-11-10-23-9-3-2-4-18(19)20/h5-8H,2-4,9-15H2,1H3,(H,19,20).
What are the key properties of 5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid?
5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid has a molecular weight of 420.48 g/mol, XLogP of 1.94, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-(4-methylphenyl)sulfonylperoxyethoxy]ethoxy]ethoxy]pentanoic acid is sourced from PubChem (CID 168842473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).