chempirical

Dibudinic acid

C18H23NaO3SCAS 14992-59-7342.43 g/mol

Open in Covalent MOL file
SO−OONa+
Sulfonic acid

Properties

Molecular formula
C18H23NaO3S
Molar mass
342.43 g/mol
Exact mass
342.1266 Da
logP
4.30Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
14992-59-7
SMILES
CC(C)(C)c1ccc2c(ccc(C(C)(C)C)c2S([O-])(=O)=O)c1.[Na+]
InChIKey
KMRZPPDXZYJEPL-UHFFFAOYSA-N
InChI
InChI=1S/C18H24O3S.Na/c1-17(2,3)13-8-9-14-12(11-13)7-10-15(18(4,5)6)16(14)22(19,20)21;/h7-11H,1-6H3,(H,19,20,21);

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Names and synonyms

13 names · show all
  • 1-Naphthalenesulfonic acid, 2,6-bis(1,1-dimethylethyl)-, sodium salt (1:1)
  • 1-Naphthalenesulfonic acid, 2,6-di-tert-butyl-, sodium salt
  • 1-Naphthalenesulfonic acid, 2,6-bis(1,1-dimethylethyl)-, sodium salt
  • Sodium dibunate
  • Sodium 2,6-di-tert-butyl-1-naphthalenesulfonate
  • Becantal
  • Becantex
  • L 1633l
  • 1633 Labaz
  • Keuten
  • Linctussal
  • Dibunafon
  • Sodium 2,6-di-tert-butyl-naphthalene sulfonate

Work with Dibudinic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,6-Di-tert-butylnaphthalene3905-64-442 % similar Disodium 2,6-naphthalenedisulfonate1655-45-437 % similar Disodium 2,7-naphthalenedisulfonate1655-35-236 % similar Tetrasodium 1,3,6,8-pyrenetetrasulfonate59572-10-036 % similar Disodium 1,6-naphthalenedisulfonate1655-43-236 % similar Sodium 2,4,6-trimethylbenzenesulfonate6148-75-035 % similar Sodium 1,3,6-naphthalenetrisulfonate5182-30-935 % similar Sodium 2-naphthalenesulfonate532-02-534 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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