Basic information
- CAS
53602-61-2- Standard SMILES
CCCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O- InChIKey
CQGSORMFKDTILR-UHFFFAOYSA-N- Molecular formula
- C20H32O3S
- Average molar mass
- 352.5 g/mol
- Monoisotopic mass
- 352.20721605
Names & identifiers
- Preferred name
- DH 990
- IUPAC
- 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid
- English name
- DH 990
- Molecular formula
- C20H32O3S
- Molecular weight
- 352.53
Names & synonyms
DH-99053602-61-2DH 990L03F8Q088HHexanoic acid, 2-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)thio)-2-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)thio)hexanoic acidRefChem:9199732-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acidMDL-293502-((3,5-di-tert-butyl-4-hydroxyphenyl)thio)hexanoic acidDL 990BRN 2159986
Show more names
2-[(4-Hydroxy-3,5-di-tert-butylphenyl)thio]hexanoic acid2-[[3,5-Di(tert-butyl)-4-hydroxyphenyl]thio]hexanoic acidHexanoic acid, 2-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-
2-[(3,5-Di-tert-butyl-4-hydroxyphenyl)thio]hexanoic acidUNII-L03F8Q088HDL-9902-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)thio)-hexanoic acidCHEMBL3248314SCHEMBL11601063DTXSID00968373CQGSORMFKDTILR-UHFFFAOYSA-N
Database identifiers
- CAS
53602-61-2- PubChem CID
- 40826
- DTXSID
DTXSID00968373- ChEMBL
CHEMBL3248314- UNII
- L03F8Q088H
- Nikkaji
- J22.701C
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 82.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Boiling point
- 442.5 · 442.5±45.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- pka
- 3 · 3+-.0.10(Predicted)
- FDA UNII
- 3 F8Q088H · L03F8Q088H
Related reactions
7 records
Compound notes
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