2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid

C20H34O6S — CID 18018

IUPAC2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)O)cc1
InChIInChI=1S/C20H34O6S/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23/h6-9H,10-16H2,1-5H3,(H,21,22,23)
InChIKeyQKTHVODRSZLVBH-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.70
Rot. Bonds12

About 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid

2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid (PubChem CID 18018) has the molecular formula C20H34O6S and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid
PubChem CID18018
Molecular FormulaC20H34O6S
Molecular Weight402.55 g/mol
Exact Mass402.21
IUPAC Name2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)O)cc1
InChIInChI=1S/C20H34O6S/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23/h6-9H,10-16H2,1-5H3,(H,21,22,23)
InChIKeyQKTHVODRSZLVBH-UHFFFAOYSA-N
XLogP3.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.70
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

Triton X 100
CID 5590
Poly(oxy-1,2-ethanediyl), alpha-((1,1,3,3-tetramethylbutyl)phenyl)-omega-hydroxy-, potassium salt (1:1)
CID 24775
20-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)-3,6,9,12,15,18-hexaoxaicosan-1-ol
CID 75622
Entsufon Sodium
CID 23691009
Polyethylene glycol nonylphenyl ether sulfate ammonium salt
CID 24778
Triton X-100.11
CID 454542
Octoxynol-3
CID 448876
Bisphenol A bis(2-hydroxyethyl)ether
CID 61909
Ammonium 2-(4-nonylphenoxy)ethyl sulfate
CID 169348
1-(2-(2-(2-Methoxyethoxy)Ethoxy)Ethoxy)-4-(1,1,3,3-Tetramethylbutyl)Benzene
CID 446308
3,6,9,12,15,18,21,24,27-Nonaoxanonacosan-1-ol, 29-(p-(1,1,3,3-tetramethylbutyl)phenoxy)-
CID 454541
2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-Tetramethyl-butyl)-phenoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol
CID 454540

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid?
The IUPAC name of 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid (CID 18018) is 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid.
What is the SMILES notation for 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid?
The canonical SMILES for 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid is CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCS(=O)(=O)O)cc1.
What is the InChIKey of 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid?
The InChIKey is QKTHVODRSZLVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O6S/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23/h6-9H,10-16H2,1-5H3,(H,21,22,23).
What are the key properties of 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid?
2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid has a molecular weight of 402.55 g/mol, XLogP of 3.70, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 18018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).