chempirical

Sodium 5-isopropyl-3,8-dimethyl-1-azulenesulfonate

C15H17NaO3SCAS 6223-35-4300.35 g/mol

Open in Covalent MOL file
SO−OONa+
Sulfonic acid

Properties

Molecular formula
C15H17NaO3S
Molar mass
300.35 g/mol
Exact mass
300.0796 Da
Melting point
98 °C
logP
3.40Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
6223-35-4
SMILES
Cc1ccc(C(C)C)cc-2c(C)cc(S([O-])(=O)=O)c12.[Na+]
InChIKey
ALJAEUGLKAEWPT-UHFFFAOYSA-N
InChI
InChI=1S/C15H18O3S.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;/h5-9H,1-4H3,(H,16,17,18);

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Names and synonyms

15 names · show all
  • 1-Azulenesulfonic acid, 3,8-dimethyl-5-(1-methylethyl)-, sodium salt (1:1)
  • 1-Azulenesulfonic acid, 5-isopropyl-3,8-dimethyl-, sodium salt
  • 1-Azulenesulfonic acid, 3,8-dimethyl-5-(1-methylethyl)-, sodium salt
  • Azulen SN
  • Azupromin
  • Sodium 7-isopropyl-1,4-dimethylazulene-3-sulfonate
  • Sodium guaiazulene-3-sulfonate
  • Sodium 1,4-dimethyl-7-isopropylazulene-3-sulfonate
  • Azunol ST
  • Sodium guaiazulenesulfonate
  • Azulene SN
  • Sodium 3-methyl-5-isopropyl-8-methylazulenesulfonate
  • Sodium gualenate
  • Guaiazulene 3-sulfonate sodium salt
  • Guaiazulene soluble

Work with Sodium 5-isopropyl-3,8-dimethyl-1-azulenesulfonate

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

Guaiazulene489-84-945 % similar Sodium 2,4-dimethylbenzenesulfonate827-21-443 % similar Sodium xylenesulfonate1300-72-742 % similar Sodium 2-amino-4-chloro-5-methylbenzenesulfonate6627-59-440 % similar 1-[2-Methyl-5-(1-methylethyl)phenyl]ethanone1202-08-040 % similar Sodium 2,4-dimethylaniline-6-sulfonate64501-85-538 % similar Carvacrol499-75-238 % similar Sodium 2,4,6-trimethylbenzenesulfonate6148-75-037 % similar

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

Elsewhere

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