1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol

C16H22O6S — CID 86245590

IUPAC1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol
SMILESC#CCC(O)(COCCOCCO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O6S/c1-3-8-16(18,13-22-12-11-21-10-9-17)23(19,20)15-6-4-14(2)5-7-15/h1,4-7,17-18H,8-13H2,2H3
InChIKeyIRGAEEWZQWZIQD-UHFFFAOYSA-N
MW342.41 g/mol
LogP0.51
Rot. Bonds10

About 1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol

1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol (PubChem CID 86245590) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol
PubChem CID86245590
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Name1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol
SMILESC#CCC(O)(COCCOCCO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O6S/c1-3-8-16(18,13-22-12-11-21-10-9-17)23(19,20)15-6-4-14(2)5-7-15/h1,4-7,17-18H,8-13H2,2H3
InChIKeyIRGAEEWZQWZIQD-UHFFFAOYSA-N
XLogP0.51
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-(2-(2-Hydroxyethoxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 13456094
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
2-(2-Hydroxyethoxy)Ethyl 4-Methylbenzenesulfonate
CID 11253971
PEG6-Tos
CID 15198040
2-(2-(2-Hydroxyethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10913735
2-(2-(2-(Prop-2-yn-1-yloxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 11631509
Tosylglycerol
CID 20535709
1-Tosyltetraethylene glycol
CID 21244009
alpha,omega-Ditosyl triethylene glycol
CID 66764148
Triethylene glycol monotosyl ester
CID 117680098
Monotosyl ethylene glycol
CID 139266887
(R)-1-(tert-butoxy)pent-4-yn-2-yl 4-methylbenzenesulfonate
CID 153482910

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol (CID 86245590) is 1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol is C#CCC(O)(COCCOCCO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol?
The InChIKey is IRGAEEWZQWZIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S/c1-3-8-16(18,13-22-12-11-21-10-9-17)23(19,20)15-6-4-14(2)5-7-15/h1,4-7,17-18H,8-13H2,2H3.
What are the key properties of 1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol?
1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol has a molecular weight of 342.41 g/mol, XLogP of 0.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethoxy]-2-(4-methylphenyl)sulfonylpent-4-yn-2-ol is sourced from PubChem (CID 86245590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).