3,5,5-Trimethylhexanoyloxybenzene sulfonate
PubChem CID
128113
Structure
Molecular Formula
Synonyms
- 3,5,5-Trimethylhexanoyloxybenzene sulfonate
- 102568-17-2
- 3,5,5-Thbs
- 4-(3,5,5-trimethylhexanoyloxy)benzenesulfonic acid
- Hexanoic acid, 3,5,5-trimethyl-, 4-sulfophenyl ester
Molecular Weight
314.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-08-08
- Modify:2025-01-25
Chemical Structure Depiction
4-(3,5,5-trimethylhexanoyloxy)benzenesulfonic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C15H22O5S/c1-11(10-15(2,3)4)9-14(16)20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
YIMYUGFRPUNGOM-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CC(CC(=O)OC1=CC=C(C=C1)S(=O)(=O)O)CC(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H22O5S
Computed by PubChem 2.2 (PubChem release 2024.11.20)
102568-17-2
- 3,5,5-THBS
- 3,5,5-trimethylhexanoyloxybenzene sulfonate
- 3,5,5-trimethylhexanoyloxybenzene sulfonic acid
- 3,5,5-Trimethylhexanoyloxybenzene sulfonate
- 102568-17-2
- 3,5,5-Thbs
- 4-(3,5,5-trimethylhexanoyloxy)benzenesulfonic acid
- Hexanoic acid, 3,5,5-trimethyl-, 4-sulfophenyl ester
- 3,5,5-Trimethylhexanoyloxybenzene sulfonic acid
- SCHEMBL167977
- DTXSID60907708
- NS00007500
- 4-((3,5,5-Trimethylhexanoyl)oxy)benzenesulfonic acid
- 4-[(3,5,5-Trimethylhexanoyl)oxy]benzene-1-sulfonic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
314.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
314.11879497 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
314.11879497 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
89.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
436
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=YIMYUGFRPUNGOM-UHFFFAOYSA-N
- ChemIDplus3,5,5-Trimethylhexanoyloxybenzene sulfonatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0102568172ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox4-[(3,5,5-Trimethylhexanoyl)oxy]benzene-1-sulfonic acidhttps://comptox.epa.gov/dashboard/DTXSID60907708CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Wikidata4-[(3,5,5-Trimethylhexanoyl)oxy]benzene-1-sulfonic acidhttps://www.wikidata.org/wiki/Q82876879
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html3,5,5-trimethylhexanoyloxybenzene sulfonatehttps://www.ncbi.nlm.nih.gov/mesh/67067609
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 396520941https://pubchem.ncbi.nlm.nih.gov/substance/396520941
CONTENTS