2,6-Bis(1,1-dimethylethyl)-1-naphthalenesulfonic acid
Basic information
- CAS
14992-58-6- Standard SMILES
CC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1- InChIKey
WBEBQCINXJDZCX-UHFFFAOYSA-N- Molecular formula
- C18H24O3S
- Average molar mass
- 320.4 g/mol
- Monoisotopic mass
- 320.1446158
Overview
Dibunic acid is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid which is substituted by tert-butyl groups at positions 2 and 6. It has a role as an antitussive. It is a conjugate acid of a dibunate.
Names & identifiers
- Preferred name
- 2,6-Bis(1,1-dimethylethyl)-1-naphthalenesulfonic acid
- IUPAC
- 2,6-ditert-butylnaphthalene-1-sulfonic acid
- English name
- 2,6-di-tert-butylnaphthalene-1-sulphonic acid
- Molecular formula
- C18H24O3S
- Molecular weight
- 320.45
Names & synonyms
DibunateAcide dibunique14992-58-6ZXY319VL5S2,6-Bis(1,1-dimethylethyl)-1-naphthalenesulfonic acidCHEBI:145567RefChem:1060209239-078-8DIBUNIC ACID2,6-ditert-butylnaphthalene-1-sulfonic acidDibunate [INN]2,6-DI-TERT-BUTYLNAPHTHALENE-1-SULFONIC ACID
Show more names
1-Naphthalenesulfonic acid, 2,6-bis(1,1-dimethylethyl)-
2,6-Di-tert-butylnaphthalene-1-sulphonic aciddibunatoAcidum dibunicumAcide dibunique [DCF]UNII-ZXY319VL5SEINECS 239-078-8SCHEMBL143895CHEMBL1865134
Database identifiers
- CAS
14992-58-6- PubChem CID
- 84746
- DTXSID
DTXSID7048245- ChEMBL
CHEMBL1865134- ChEBI
CHEBI:146215- UNII
- ZXY319VL5S
- EC Number
- 239-078-8
- Nikkaji
- J241.374D
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 490
Physicochemical properties
- Density
- 1.145 · 1.145±0.06 g/cm3(Predicted)
- pka
- 1.6 · 1.60±0.40(Predicted)
- FDA UNII
- 319 VL5S · ZXY319VL5S
Chemistry & industry
Pharmacology
ATC Code
R - Respiratory system
QR - Respiratory system
Additional notes
DefinitionChEBI: Dibunic acid is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid which is substituted by tert-butyl groups at positions 2 and 6. It has a role as an antitussive. It is a conjugate acid of a dibunate.
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