[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate

C16H23O3S+ — CID 140775113

IUPAC[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C16H23O3S/c1-4-16(2,3)15(17)19-13-5-7-14(8-6-13)20-11-9-18-10-12-20/h5-8H,4,9-12H2,1-3H3/q+1
InChIKeyAQXBIOMLDCBQDZ-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.04
Rot. Bonds4

About [4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate

[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate (PubChem CID 140775113) has the molecular formula C16H23O3S+ and a molecular weight of 295.42 g/mol. Its IUPAC name is [4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate
PubChem CID140775113
Molecular FormulaC16H23O3S+
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc([S+]2CCOCC2)cc1
InChIInChI=1S/C16H23O3S/c1-4-16(2,3)15(17)19-13-5-7-14(8-6-13)20-11-9-18-10-12-20/h5-8H,4,9-12H2,1-3H3/q+1
InChIKeyAQXBIOMLDCBQDZ-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
bis[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2-(2,2-dimethylpropyl)-2,3,3,7-tetramethyloctanedioate
CID 163952108
[4-[2-methyl-1-(oxan-4-yloxy)propoxy]phenyl] 2,2-dimethylbutanoate
CID 118423876
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021
[4-(thiiran-1-ium-1-yl)phenyl] acetate
CID 145097205
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 2,2-dimethylbutanoate
CID 135224192
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516

Frequently Asked Questions

What is the IUPAC name of [4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate (CID 140775113) is [4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc([S+]2CCOCC2)cc1.
What is the InChIKey of [4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate?
The InChIKey is AQXBIOMLDCBQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O3S/c1-4-16(2,3)15(17)19-13-5-7-14(8-6-13)20-11-9-18-10-12-20/h5-8H,4,9-12H2,1-3H3/q+1.
What are the key properties of [4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate?
[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate has a molecular weight of 295.42 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 140775113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).